ID: ALA364506

Max Phase: Preclinical

Molecular Formula: C26H21ClN4O4

Molecular Weight: 488.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C

Standard InChI:  InChI=1S/C26H21ClN4O4/c1-29-14-28-13-24(29)26(33,16-3-6-18(27)7-4-16)17-5-9-20-21(11-17)31(25(32)30(20)2)19-8-10-22-23(12-19)35-15-34-22/h3-14,33H,15H2,1-2H3

Standard InChI Key:  FBJKGHHPAQJOII-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: 488.93

Molecular Weight (Monoisotopic): 488.1251

AlogP: 3.73

#Rotatable Bonds: 4

Polar Surface Area: 83.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.16

CX Basic pKa: 5.95

CX LogP: 3.81

CX LogD: 3.80

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -0.86

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