E-5-(2-(4-Oxocyclohex-1-en-1-yl)vinyl)furan-2-carboxylic Acid

ID: ALA4748696

Chembl Id: CHEMBL4748696

PubChem CID: 121298764

Max Phase: Preclinical

Molecular Formula: C13H12O4

Molecular Weight: 232.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CC=C(/C=C/c2ccc(C(=O)O)o2)CC1

Standard InChI:  InChI=1S/C13H12O4/c14-10-4-1-9(2-5-10)3-6-11-7-8-12(17-11)13(15)16/h1,3,6-8H,2,4-5H2,(H,15,16)/b6-3+

Standard InChI Key:  XLLMAIMTZINBLI-ZZXKWVIFSA-N

Alternative Forms

1. Parent:

   

   ALA4748696

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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: 232.24

Molecular Weight (Monoisotopic): 232.0736

AlogP: 2.67

#Rotatable Bonds: 3

Polar Surface Area: 67.51

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.15

CX Basic pKa:

CX LogP: 1.75

CX LogD: -1.70

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: 0.97

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