Cyano-(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid

ID: ALA284593

Chembl Id: CHEMBL284593

PubChem CID: 11831346

Max Phase: Preclinical

Molecular Formula: C11H7FN2O3

Molecular Weight: 234.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC(C(=O)O)C1C(=O)Nc2ccc(F)cc21

Standard InChI:  InChI=1S/C11H7FN2O3/c12-5-1-2-8-6(3-5)9(10(15)14-8)7(4-13)11(16)17/h1-3,7,9H,(H,14,15)(H,16,17)

Standard InChI Key:  OBJNJNCPBZUIBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA284593

   Cyano-(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.19

Molecular Weight (Monoisotopic): 234.0441

AlogP: 1.09

#Rotatable Bonds: 2

Polar Surface Area: 90.19

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.33

CX Basic pKa: ┄

CX LogP: 0.67

CX LogD: -2.84

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -0.83

References

1. Da Settimo F, Primofiore G, Da Settimo A, La Motta C, Simorini F, Novellino E, Greco G, Lavecchia A, Boldrini E..  (2003)  Novel, highly potent aldose reductase inhibitors: cyano(2-oxo-2,3-dihydroindol-3-yl)acetic acid derivatives.,  46  (8): [PMID:12672241] [10.1021/jm030762f]

Source

Source(1):

• Scientific Literature