ID: ALA4094483

Max Phase: Preclinical

Molecular Formula: C38H41F3N4O2

Molecular Weight: 642.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1

Standard InChI:  InChI=1S/C38H41F3N4O2/c1-47-30-13-14-31-33(24-30)42-35(26-9-8-12-28(23-26)38(39,40)41)32(25-44-21-15-29(16-22-44)45-19-6-3-7-20-45)34(31)36(46)43-37(17-18-37)27-10-4-2-5-11-27/h2,4-5,8-14,23-24,29H,3,6-7,15-22,25H2,1H3,(H,43,46)

Standard InChI Key:  VIXHNGVGJFGNMY-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: 642.77

Molecular Weight (Monoisotopic): 642.3182

AlogP: 7.80

#Rotatable Bonds: 8

Polar Surface Area: 57.70

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.96

CX LogP: 6.89

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.21

Np Likeness Score: -1.13

References

1. Cheung M, Bao W, Behm DJ, Brooks CA, Bury MJ, Dowdell SE, Eidam HS, Fox RM, Goodman KB, Holt DA, Lee D, Roethke TJ, Willette RN, Xu X, Ye G, Thorneloe KS..  (2017)  Discovery of GSK2193874: An Orally Active, Potent, and Selective Blocker of Transient Receptor Potential Vanilloid 4.,  8  (5): [PMID:28523109] [10.1021/acsmedchemlett.7b00094]

Source

Source(1):

• Scientific Literature