ID: ALA1173148

Max Phase: Preclinical

Molecular Formula: C27H26N2O2

Molecular Weight: 410.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(C(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc2cc[nH]c2c1

Standard InChI:  InChI=1S/C27H26N2O2/c1-3-16-29(24-13-12-20-14-15-28-25(20)18-24)27(31)19(2)22-10-7-11-23(17-22)26(30)21-8-5-4-6-9-21/h4-15,17-19,28H,3,16H2,1-2H3

Standard InChI Key:  VTUGOOXWWOIQNC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 410.52

Molecular Weight (Monoisotopic): 410.1994

AlogP: 5.95

#Rotatable Bonds: 7

Polar Surface Area: 53.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -0.78

References

1. Mahindroo N, Connelly MC, Punchihewa C, Yang L, Yan B, Fujii N..  (2010)  Amide conjugates of ketoprofen and indole as inhibitors of Gli1-mediated transcription in the Hedgehog pathway.,  18  (13): [PMID:20605720] [10.1016/j.bmc.2010.05.001]

Source

Source(1):

• Scientific Literature