ID: ALA273987

Max Phase: Preclinical

Molecular Formula: C29H23N3O

Molecular Weight: 429.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(O)(c1ccccc1)c1ccc2ccn(-c3cccc4ccccc34)c2c1

Standard InChI:  InChI=1S/C29H23N3O/c1-31-20-30-19-28(31)29(33,23-10-3-2-4-11-23)24-15-14-22-16-17-32(27(22)18-24)26-13-7-9-21-8-5-6-12-25(21)26/h2-20,33H,1H3

Standard InChI Key:  ISMWSFRHVODFBY-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: 429.52

Molecular Weight (Monoisotopic): 429.1841

AlogP: 5.80

#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: 5.63

CX LogD: 5.62

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.64

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