Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07023"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
Benzyloxycarbonyls
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzyloxycarbonyls
Pyridinecarboxylic Acids
Benzylethers
Boronic Acid Esters
Dioxaborolanes
Guanidines
Carboxylic Acid Esters
Enolates
Dialkyl Ethers
Amidines
Primary Alcohols
Polyamines
Organoboron Compounds
pyridine
boronic acid ester
1,3,2-dioxaborolane
guanidine
carboxylic acid ester
boronic acid derivative
amidine
primary alcohol
dialkyl ether
carboxylic acid derivative
enolate
ether
polyamine
organic metalloid moeity
amine
alcohol
organonitrogen compound
organoboron compound
logP
0.79
ALOGPS
logS
-3.4
ALOGPS
Water Solubility
1.52e-01 g/l
ALOGPS
logP
2.37
ChemAxon
IUPAC Name
(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
ChemAxon
Traditional IUPAC Name
(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
ChemAxon
Molecular Weight
384.194
ChemAxon
Monoisotopic Weight
384.160500268
ChemAxon
SMILES
[H][C@@](CNC(N)=N)(OC(=O)C1=CC=CN=C1)C1=CC=C(C=C1)B1OC[C@@]([H])(CO)O1
ChemAxon
Molecular Formula
C18H21BN4O5
ChemAxon
InChI
InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
ChemAxon
InChIKey
InChIKey=HGLWHYRZHMOCMC-CVEARBPZSA-N
ChemAxon
Polar Surface Area (PSA)
139.78
ChemAxon
Refractivity
106.38
ChemAxon
Polarizability
40.72
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
14.65
ChemAxon
pKa (strongest basic)
11.7
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
6857688
PubChem Substance
99443494
ChemSpider
5257022
PDB
368
BE0001021
Coagulation factor XI
Human
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Coagulation factor XI
Involved in serine-type endopeptidase activity
Factor XI triggers the middle phase of the intrinsic pathway of blood coagulation by activating factor IX
F11
4q35
Secreted protein
None
8.14
70110.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:3529
GenAtlas
F11
GeneCards
F11
GenBank Gene Database
M13142
GenBank Protein Database
182833
UniProtKB
P03951
UniProt Accession
FA11_HUMAN
Coagulation factor XI precursor
EC 3.4.21.27
FXI
Plasma thromboplastin antecedent
PTA
>Coagulation factor XI precursor
MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFT
FTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDM
KGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITK
LDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFT
FFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTD
FLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQASCNEGKGKCYLKLSSNGSPTKIL
HGRGGISGYTLRLCKMDNECTTKIKPRIVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSI
IGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYD
IALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLV
TNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCA
QRERPGVYTNVVEYVDWILEKTQAV
>1878 bp
ATGATTTTCTTATATCAAGTGGTACATTTCATTTTATTTACTTCAGTTTCTGGTGAATGT
GTGACTCAGTTGTTGAAGGACACCTGCTTTGAAGGAGGGGACATTACTACGGTCTTCACA
CCAAGCGCCAAGTACTGCCAGGTAGTCTGCACTTACCACCCAAGATGTTTACTCTTCACT
TTCACGGCGGAATCACCATCTGAGGATCCCACCCGATGGTTTACTTGTGTCCTGAAAGAC
AGTGTTACAGAAACACTGCCAAGAGTGAATAGGACAGCAGCGATTTCTGGGTATTCTTTC
AAGCAATGCTCACACCAAATAAGCGCTTGCAACAAAGACATTTATGTGGACCTAGACATG
AAGGGCATAAACTATAACAGCTCAGTTGCCAAGAGTGCTCAAGAATGCCAAGAAAGATGC
ACGGATGACGTCCACTGCCACTTTTTCACGTACGCCACAAGGCAGTTTCCCAGCCTGGAG
CATCGTAACATTTGTCTACTGAAGCACACCCAAACAGGGACACCAACCAGAATAACGAAG
CTCGATAAAGTGGTGTCTGGATTTTCACTGAAATCCTGTGCACTTTCTAATCTGGCTTGT
ATTAGGGACATTTTCCCTAATACGGTGTTTGCAGACAGCAACATCGACAGTGTCATGGCT
CCCGATGCTTTTGTCTGTGGCCGAATCTGCACTCATCATCCCGGTTGCTTGTTTTTTACC
TTCTTTTCCCAGGAATGGCCCAAAGAATCTCAAAGAAATCTTTGTCTCCTTAAAACATCT
GAGAGTGGATTGCCCAGTACACGCATTAAAAAGAGCAAAGCTCTTTCTGGTTTCAGTCTA
CAAAGCTGCAGGCACAGCATCCCAGTGTTCTGCCATTCTTCATTTTACCATGACACTGAT
TTCTTGGGAGAAGAACTGGATATTGTTGCTGCAAAAAGTCACGAGGCCTGCCAGAAACTG
TGCACCAATGCCGTCCGCTGCCAGTTTTTTACCTATACCCCAGCCCAAGCATCCTGCAAC
GAAGGGAAGGGCAAGTGTTACTTAAAGCTTTCTTCAAACGGATCTCCAACTAAAATACTT
CACGGGAGAGGAGGCATCTCTGGATACACATTAAGGTTGTGTAAAATGGATAATGAGTGT
ACCACCAAAATCAAGCCCAGGATCGTTGGAGGAACTGCGTCTGTTCGTGGTGAGTGGCCG
TGGCAGGTGACCCTGCACACAACCTCACCCACTCAGAGACACCTGTGTGGAGGCTCCATC
ATTGGAAACCAGTGGATATTAACAGCCGCTCACTGTTTCTATGGGGTAGAGTCACCTAAG
ATTTTGCGTGTCTACAGTGGCATTTTAAATCAATCTGAAATAAAAGAGGACACATCTTTC
TTTGGGGTTCAAGAAATAATAATCCATGATCAGTATAAAATGGCAGAAAGCGGGTATGAT
ATTGCCTTGTTGAAACTGGAAACCACAGTGAATTACACAGATTCTCAACGACCCATATGC
CTGCCTTCCAAAGGAGATAGAAATGTAATATACACTGATTGCTGGGTGACTGGATGGGGG
TACAGAAAACTAAGAGACAAAATACAAAATACTCTCCAGAAAGCCAAGATACCCTTAGTG
ACCAACGAAGAGTGCCAGAAGAGATACAGAGGACATAAAATAACCCATAAGATGATCTGT
GCCGGCTACAGGGAAGGAGGGAAGGACGCTTGCAAGGGAGATTCGGGAGGCCCTCTGTCC
TGCAAACACAATGAGGTCTGGCATCTGGTAGGCATCACGAGCTGGGGCGAAGGCTGTGCT
CAAAGGGAGCGGCCAGGTGTTTACACCAACGTGGTCGAGTACGTGGACTGGATTCTGGAG
AAAACTCAAGCAGTGTGA
PF00089
Trypsin
PF00024
PAN_1
component
extracellular region
function
serine-type endopeptidase activity
function
hydrolase activity
function
peptidase activity
function
catalytic activity
function
endopeptidase activity
process
metabolism
process
proteolysis
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
organismal physiological process
process
regulation of body fluids
process
hemostasis
process
blood coagulation
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object