ID: ALA105592

Max Phase: Preclinical

Molecular Formula: C32H31N5O3

Molecular Weight: 533.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1

Standard InChI:  InChI=1S/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3

Standard InChI Key:  HWLBLFBLGGVDBT-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: 533.63

Molecular Weight (Monoisotopic): 533.2427

AlogP: 4.72

#Rotatable Bonds: 6

Polar Surface Area: 64.76

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.15

CX LogP: 4.16

CX LogD: 3.96

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -0.93

References

1. Lee H, Lee J, Lee S, Shin Y, Jung W, Kim JH, Park K, Kim K, Cho HS, Ro S, Lee S, Jeong SW, Choi T, Chung HH, Koh JS..  (2001)  A novel class of highly potent, selective, and non-peptidic inhibitor of Ras farnesyltransferase (FTase).,  11  (23): [PMID:11714612] [10.1016/s0960-894x(01)00624-2]

2. Lu A, Zhang J, Yin X, Luo X, Jiang H..  (2007)  Farnesyltransferase pharmacophore model derived from diverse classes of inhibitors.,  17  (1): [PMID:17049856] [10.1016/j.bmcl.2006.09.055]

3. Kim HJ, Lee SH, Koh JS, Lee SH..  (2012)  Preclinical metabolism of LB42908, a novel farnesyl transferase inhibitor, and its effects on the cytochrome P450 isozyme activities.,  22  (9): [PMID:22497764] [10.1016/j.bmcl.2012.03.070]

Source

Source(1):

• Scientific Literature