ID: ALA2096825

Max Phase: Preclinical

Molecular Formula: C25H20Cl2N4O2

Molecular Weight: 479.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(C)c(=O)n2-c1cccc(Cl)c1

Standard InChI:  InChI=1S/C25H20Cl2N4O2/c1-29-15-28-14-23(29)25(33,16-6-9-18(26)10-7-16)17-8-11-21-22(12-17)30(2)24(32)31(21)20-5-3-4-19(27)13-20/h3-15,33H,1-2H3

Standard InChI Key:  VIPSZHALINMHRX-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: 479.37

Molecular Weight (Monoisotopic): 478.0963

AlogP: 4.65

#Rotatable Bonds: 4

Polar Surface Area: 64.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.16

CX Basic pKa: 5.95

CX LogP: 4.79

CX LogD: 4.78

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.12

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