ID: ALA4288256

Max Phase: Preclinical

Molecular Formula: C29H26ClF3N4O3S

Molecular Weight: 603.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1

Standard InChI:  InChI=1S/C29H26ClF3N4O3S/c30-25-17-23(16-24(18-25)20-35-11-10-34-21-35)5-4-22-6-8-26(9-7-22)36-12-14-37(15-13-36)41(38,39)28-3-1-2-27(19-28)40-29(31,32)33/h1-11,16-19,21H,12-15,20H2/b5-4+

Standard InChI Key:  CLGREMZLJSBCJH-SNAWJCMRSA-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: 603.07

Molecular Weight (Monoisotopic): 602.1366

AlogP: 6.16

#Rotatable Bonds: 8

Polar Surface Area: 67.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.47

CX LogP: 6.97

CX LogD: 6.93

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -1.72

References

1.  (2016)  Novel cytochrome p450 inhibitors and their method of use, 

Source

Source(1):

• Patent Bioactivity Data