ID: ALA426274

Max Phase: Preclinical

Molecular Formula: C29H23ClN4O2

Molecular Weight: 494.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3ccccc3c1)c(=O)n2C

Standard InChI:  InChI=1S/C29H23ClN4O2/c1-32-18-31-17-27(32)29(36,21-8-11-23(30)12-9-21)22-10-14-25-26(16-22)34(28(35)33(25)2)24-13-7-19-5-3-4-6-20(19)15-24/h3-18,36H,1-2H3

Standard InChI Key:  YROGJKAARBJJGF-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: 494.98

Molecular Weight (Monoisotopic): 494.1510

AlogP: 5.15

#Rotatable Bonds: 4

Polar Surface Area: 64.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.16

CX Basic pKa: 5.95

CX LogP: 5.18

CX LogD: 5.17

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.93

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