Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08717"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
Benzodiazepines
Organic Compounds
Heterocyclic Compounds
Benzodiazepines
Benzene and Substituted Derivatives
Tertiary Carboxylic Acid Amides
Tertiary Amines
Polyamines
Enolates
Carboxylic Acids
Secondary Amines
Alcohols and Polyols
benzene
tertiary carboxylic acid amide
carboxamide group
tertiary amine
secondary amine
polyamine
enolate
carboxylic acid
carboxylic acid derivative
amine
alcohol
organonitrogen compound
logP
0.39
ALOGPS
logS
-1.8
ALOGPS
Water Solubility
3.67e+00 g/l
ALOGPS
logP
0.24
ChemAxon
IUPAC Name
2-[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
ChemAxon
Traditional IUPAC Name
[(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
ChemAxon
Molecular Weight
234.2512
ChemAxon
Monoisotopic Weight
234.100442324
ChemAxon
SMILES
[H][C@@]1(CC(O)=O)NC2=CC=CC=C2CN(C)C1=O
ChemAxon
Molecular Formula
C12H14N2O3
ChemAxon
InChI
InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
ChemAxon
InChIKey
InChIKey=CLWDLBDPVUWYEW-JTQLQIEISA-N
ChemAxon
Polar Surface Area (PSA)
69.64
ChemAxon
Refractivity
63.04
ChemAxon
Polarizability
23.6
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
4.42
ChemAxon
pKa (strongest basic)
1.34
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
ChemSpider
9293106
PDB
W22
BE0004387
Carboxylesterase
Alcaligenes sp.
# 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
Carboxylesterase
None
8.32
35647.6
Alcaligenes sp.
UniProtKB
Q7SIA5
UniProt Accession
Q7SIA5_ALCSP
>Carboxylesterase
APPPVPKTPAGPLTLSGQGSFFVGGRDVTSETLSLSPKYDAHGTVTVDQMYVRYQIPQRA
KRYPITLIHGCCLTGMTWETTPDGRMGWDEYFLRKGYSTYVIDQSGRGRSATDISAINAV
KLGKAPASSLPDLFAAGHEAAWAIFRFGPRYPDAFKDTQFPVQAQAELWQQMVPDWLGSM
PTPNPTVANLSKLAIKLDGTVLLSHSQSGIYPFQTAAMNPKGITAIVSVEPGECPKPEDV
KPLTSIPVLVVFGDHIEEFPRWAPRLKACHAFIDALNAAGGKGQLMSLPALGVHGNSHMM
MQDRNNLQVADLILDWIGRNTAKPAHGR
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object