General Information of the Compound
Compound ID
CP0380856
Compound Name
(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
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Structure
Formula
C9H10N2O2
Molecular Weight
178.191
Canonical SMILES
C[C@@H]1[C@H]2Cc3c([nH]nc3C(O)=O)[C@@H]12
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InChI
InChI=1S/C9H10N2O2/c1-3-4-2-5-7(6(3)4)10-11-8(5)9(12)13/h3-4,6H,2H2,1H3,(H,10,11)(H,12,13)/t3-,4-,6+/m1/s1
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InChIKey
RTKOUBUTPYWYHC-KODRXGBYSA-N
Physicochemical Property
logP
1.0135
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
65.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
13

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 57412211
SID: 136970617
ChEMBL ID
CHEMBL2057617
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01282, Hydroxycarboxylic acid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 21280 nM
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