ID: ALA435915

Max Phase: Preclinical

Molecular Formula: C26H23ClN4O3

Molecular Weight: 474.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1

Standard InChI:  InChI=1S/C26H23ClN4O3/c1-29-16-28-15-24(29)26(33,17-7-10-19(27)11-8-17)18-9-12-22-23(13-18)31(25(32)30(22)2)20-5-4-6-21(14-20)34-3/h4-16,33H,1-3H3

Standard InChI Key:  JLXNKRBNOATJIM-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: 474.95

Molecular Weight (Monoisotopic): 474.1459

AlogP: 4.01

#Rotatable Bonds: 5

Polar Surface Area: 74.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.16

CX Basic pKa: 5.95

CX LogP: 4.03

CX LogD: 4.02

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.05

References

1. Li Q, Li T, Woods KW, Gu WZ, Cohen J, Stoll VS, Galicia T, Hutchins C, Frost D, Rosenberg SH, Sham HL..  (2005)  Benzimidazolones and indoles as non-thiol farnesyltransferase inhibitors based on tipifarnib scaffold: synthesis and activity.,  15  (11): [PMID:15911281] [10.1016/j.bmcl.2005.03.049]

Source

Source(1):

• Scientific Literature