4-Carbazol-9-yl-butyric acid

ID: ALA185595

Chembl Id: CHEMBL185595

Cas Number: 90053-09-1

PubChem CID: 448769

Max Phase: Preclinical

Molecular Formula: C16H15NO2

Molecular Weight: 253.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)

Standard InChI Key:  HQAKVYGASUTQHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA185595

   Carbazole butanoic 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: 253.30

Molecular Weight (Monoisotopic): 253.1103

AlogP: 3.66

#Rotatable Bonds: 4

Polar Surface Area: 42.23

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.94

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 0.89

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.36

References

1. Lehmann F, Haile S, Axen E, Medina C, Uppenberg J, Svensson S, Lundbäck T, Rondahl L, Barf T..  (2004)  Discovery of inhibitors of human adipocyte fatty acid-binding protein, a potential type 2 diabetes target.,  14  (17): [PMID:15357969] [10.1016/j.bmcl.2004.06.057]

2. Floresta G, Pistarà V, Amata E, Dichiara M, Marrazzo A, Prezzavento O, Rescifina A..  (2017)  Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. A comprehensive systematic review.,  138  [PMID:28738306] [10.1016/j.ejmech.2017.07.022]

Source

Source(1):

• Scientific Literature