(E)-6-(2-(1-Hydroxy-4-oxocyclohexyl)vinyl)picolinic Acid

ID: ALA4740058

Chembl Id: CHEMBL4740058

PubChem CID: 121298771

Max Phase: Preclinical

Molecular Formula: C14H15NO4

Molecular Weight: 261.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(O)(/C=C/c2cccc(C(=O)O)n2)CC1

Standard InChI:  InChI=1S/C14H15NO4/c16-11-5-8-14(19,9-6-11)7-4-10-2-1-3-12(15-10)13(17)18/h1-4,7,19H,5-6,8-9H2,(H,17,18)/b7-4+

Standard InChI Key:  GHJROXZXWWOWGQ-QPJJXVBHSA-N

Alternative Forms

1. Parent:

   

   ALA4740058

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 261.28

Molecular Weight (Monoisotopic): 261.1001

AlogP: 1.67

#Rotatable Bonds: 3

Polar Surface Area: 87.49

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.98

CX Basic pKa: 5.37

CX LogP: -0.15

CX LogD: -1.85

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: 0.36

References

1. Carbo A,Gandour RD,Hontecillas R,Philipson N,Uren A,Bassaganya-Riera J.  (2016)  An N,N-Bis(benzimidazolylpicolinoyl)piperazine (BT-11): A Novel Lanthionine Synthetase C-Like 2-Based Therapeutic for Inflammatory Bowel Disease.,  59  (22.0): [PMID:27933891] [10.1021/acs.jmedchem.6b00412]

Source

Source(1):

• Scientific Literature