ID: ALA3613636

Max Phase: Preclinical

Molecular Formula: C23H28F3N3O3S

Molecular Weight: 483.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1

Standard InChI:  InChI=1S/C23H28F3N3O3S/c1-3-28(4-2)20-13-15-29(16-14-20)33(31,32)21-11-9-19(10-12-21)27-22(30)17-5-7-18(8-6-17)23(24,25)26/h5-12,20H,3-4,13-16H2,1-2H3,(H,27,30)

Standard InChI Key:  ZMZNMRJHXUNOEL-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: 483.56

Molecular Weight (Monoisotopic): 483.1803

AlogP: 4.45

#Rotatable Bonds: 7

Polar Surface Area: 69.72

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.23

CX LogP: 3.74

CX LogD: 0.99

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -2.03

References

1. Wei ZL, Nguyen MT, O'Mahony DJ, Acevedo A, Zipfel S, Zhang Q, Liu L, Dourado M, Chi C, Yip V, DeFalco J, Gustafson A, Emerling DE, Kelly MG, Kincaid J, Vincent F, Duncton MA..  (2015)  Identification of orally-bioavailable antagonists of the TRPV4 ion-channel.,  25  (18): [PMID:26235950] [10.1016/j.bmcl.2015.06.098]

Source

Source(1):

• Scientific Literature