ID: ALA181649

Max Phase: Preclinical

Molecular Formula: C28H21BrN4O4

Molecular Weight: 557.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(Br)C=C(C#N)C(=O)C1Cn1cncc1COCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C28H21BrN4O4/c1-17-24(28(34)21(10-31)7-25(17)29)12-33-15-32-11-22(33)14-35-13-20-3-2-18(9-30)6-23(20)19-4-5-26-27(8-19)37-16-36-26/h2-8,11,15,24H,12-14,16H2,1H3

Standard InChI Key:  REKOQYFDMOSCNQ-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: 557.40

Molecular Weight (Monoisotopic): 556.0746

AlogP: 5.19

#Rotatable Bonds: 7

Polar Surface Area: 110.16

Molecular Species: ACID

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.45

CX Basic pKa: 6.45

CX LogP: 1.40

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -0.31

References

1. Li Q, Wang GT, Li T, Gwaltney SL, Woods KW, Claiborne A, Wang X, Gu W, Cohen J, Stoll VS, Hutchins C, Frost D, Rosenberg SH, Sham HL..  (2004)  Synthesis and activity of 1-aryl-1'-imidazolyl methyl ethers as non-thiol farnesyltransferase inhibitors.,  14  (21): [PMID:15454229] [10.1016/j.bmcl.2004.08.011]

Source

Source(1):

• Scientific Literature