ID: ALA372904

Max Phase: Preclinical

Molecular Formula: C25H20ClN3O

Molecular Weight: 413.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(O)(c1ccccc1)c1ccc2ccn(-c3cccc(Cl)c3)c2c1

Standard InChI:  InChI=1S/C25H20ClN3O/c1-28-17-27-16-24(28)25(30,19-6-3-2-4-7-19)20-11-10-18-12-13-29(23(18)14-20)22-9-5-8-21(26)15-22/h2-17,30H,1H3

Standard InChI Key:  YDTKMDKWRXTVCZ-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: 413.91

Molecular Weight (Monoisotopic): 413.1295

AlogP: 5.30

#Rotatable Bonds: 4

Polar Surface Area: 42.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa: 5.95

CX LogP: 5.25

CX LogD: 5.24

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.09

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