ID: ALA2435012

Max Phase: Preclinical

Molecular Formula: C22H22N4O4

Molecular Weight: 406.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H22N4O4/c1-25(2)17-6-8-26(9-7-17)18(10-15(13-23)14-24)21(27)16-11-19(28-3)22(30-5)20(12-16)29-4/h6-12H,1-5H3

Standard InChI Key:  CHRMVZRCERMFSR-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: 406.44

Molecular Weight (Monoisotopic): 406.1641

AlogP: 2.30

#Rotatable Bonds: 8

Polar Surface Area: 99.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.80

CX Basic pKa:

CX LogP: -1.91

CX LogD: -1.91

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -0.38

References

1. Abuhaie CM, Ghinet A, Farce A, Dubois J, Rigo B, Bîcu E..  (2013)  Synthesis and biological evaluation of a new series of N-ylides as protein farnesyltransferase inhibitors.,  23  (21): [PMID:24054122] [10.1016/j.bmcl.2013.08.088]

Source

Source(1):

• Scientific Literature