ID: ALA461812

Max Phase: Preclinical

Molecular Formula: C30H27N3O6

Molecular Weight: 525.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(O)(c1ccc(C(=O)OC(C)(C)C)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1

Standard InChI:  InChI=1S/C30H27N3O6/c1-29(2,3)39-28(34)20-10-12-22(13-11-20)30(35,25-17-31-18-32(25)4)26-15-21-14-23(33(36)37)16-24(27(21)38-26)19-8-6-5-7-9-19/h5-18,35H,1-4H3

Standard InChI Key:  VUVCBBFCFAFDDQ-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: 525.56

Molecular Weight (Monoisotopic): 525.1900

AlogP: 5.98

#Rotatable Bonds: 6

Polar Surface Area: 120.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.16

CX Basic pKa: 5.93

CX LogP: 5.39

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: -0.48

References

1. Asoh K, Kohchi M, Hyoudoh I, Ohtsuka T, Masubuchi M, Kawasaki K, Ebiike H, Shiratori Y, Fukami TA, Kondoh O, Tsukaguchi T, Ishii N, Aoki Y, Shimma N, Sakaitani M..  (2009)  Synthesis and structure-activity relationships of novel benzofuran farnesyltransferase inhibitors.,  19  (6): [PMID:19217288] [10.1016/j.bmcl.2009.01.074]

Source

Source(1):

• Scientific Literature