ID: ALA3287222

Max Phase: Preclinical

Molecular Formula: C22H23ClN4O

Molecular Weight: 358.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N(C)c2nc(C)nc3c(Cc4ccccc4)c[nH]c23)cc1.Cl

Standard InChI:  InChI=1S/C22H22N4O.ClH/c1-15-24-20-17(13-16-7-5-4-6-8-16)14-23-21(20)22(25-15)26(2)18-9-11-19(27-3)12-10-18;/h4-12,14,23H,13H2,1-3H3;1H

Standard InChI Key:  GVYILVRBAJBRKS-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: 358.45

Molecular Weight (Monoisotopic): 358.1794

AlogP: 4.63

#Rotatable Bonds: 5

Polar Surface Area: 54.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.64

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -0.70

References

1. Gangjee A, Pavana RK, Ihnat MA, Thorpe JE, Disch BC, Bastian A, Bailey-Downs LC, Hamel E, Bai R..  (2014)  Discovery of antitubulin agents with antiangiogenic activity as single entities with multitarget chemotherapy potential.,  5  (5): [PMID:24900865] [10.1021/ml4004793]

Source

Source(1):

• Scientific Literature