ID: ALA4291002

Max Phase: Preclinical

Molecular Formula: C27H30ClN5O3

Molecular Weight: 508.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1

Standard InChI:  InChI=1S/C27H30ClN5O3/c1-2-36-26(34)18-30-27(35)33-13-11-32(12-14-33)25-7-5-21(6-8-25)3-4-22-15-23(17-24(28)16-22)19-31-10-9-29-20-31/h3-10,15-17,20H,2,11-14,18-19H2,1H3,(H,30,35)/b4-3+

Standard InChI Key:  YVJWIKSYYQKLFE-ONEGZZNKSA-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: 508.02

Molecular Weight (Monoisotopic): 507.2037

AlogP: 4.15

#Rotatable Bonds: 8

Polar Surface Area: 79.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.47

CX LogP: 3.80

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.57

References

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

Source

Source(1):

• Patent Bioactivity Data