ID: ALA373093

Max Phase: Preclinical

Molecular Formula: C26H22ClIN4O2

Molecular Weight: 584.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(O)(c1ccc(I)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C

Standard InChI:  InChI=1S/C26H22ClIN4O2/c1-30-16-29-14-24(30)26(34,18-6-9-21(28)10-7-18)19-8-11-22-23(13-19)32(25(33)31(22)2)15-17-4-3-5-20(27)12-17/h3-14,16,34H,15H2,1-2H3

Standard InChI Key:  BUOJHNHZKZHMFW-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: 584.85

Molecular Weight (Monoisotopic): 584.0476

AlogP: 4.66

#Rotatable Bonds: 5

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: 12.17

CX Basic pKa: 5.95

CX LogP: 5.18

CX LogD: 5.17

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.42

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