2-(3-(2-(2-Naphthamido)benzamido)phenyl)acetic acid

ID: ALA3393187

Chembl Id: CHEMBL3393187

PubChem CID: 101896437

Max Phase: Preclinical

Molecular Formula: C26H20N2O4

Molecular Weight: 424.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1

Standard InChI:  InChI=1S/C26H20N2O4/c29-24(30)15-17-6-5-9-21(14-17)27-26(32)22-10-3-4-11-23(22)28-25(31)20-13-12-18-7-1-2-8-19(18)16-20/h1-14,16H,15H2,(H,27,32)(H,28,31)(H,29,30)

Standard InChI Key:  MXUCGKHCNSQKER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3393187

   2-[3-[[2-(Naphthalene-2-carbonylamino)benzoyl]amino]phenyl]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: 424.46

Molecular Weight (Monoisotopic): 424.1423

AlogP: 4.97

#Rotatable Bonds: 6

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.65

CX Basic pKa: ┄

CX LogP: 4.78

CX LogD: 1.46

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.06

References

1. Merk D, Lamers C, Weber J, Flesch D, Gabler M, Proschak E, Schubert-Zsilavecz M..  (2015)  Anthranilic acid derivatives as nuclear receptor modulators--development of novel PPAR selective and dual PPAR/FXR ligands.,  23  (3): [PMID:25583100] [10.1016/j.bmc.2014.12.013]

Source

Source(1):

• Scientific Literature