ID: ALA3287223

Max Phase: Preclinical

Molecular Formula: C15H17ClN4O

Molecular Weight: 268.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N(C)c2nc(C)nc3cc[nH]c23)cc1.Cl

Standard InChI:  InChI=1S/C15H16N4O.ClH/c1-10-17-13-8-9-16-14(13)15(18-10)19(2)11-4-6-12(20-3)7-5-11;/h4-9,16H,1-3H3;1H

Standard InChI Key:  NMFPGPPYEDLRJA-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: 268.32

Molecular Weight (Monoisotopic): 268.1324

AlogP: 3.04

#Rotatable Bonds: 3

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: 4.87

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.91

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]

2. Pavana RK, Shah K, Gentile T, Dybdal-Hargreaves NF, Risinger AL, Mooberry SL, Hamel E, Gangjee A..  (2018)  Sterically induced conformational restriction: Discovery and preclinical evaluation of novel pyrrolo[3,2-d]pyrimidines as microtubule targeting agents.,  26  (20): [PMID:30297118] [10.1016/j.bmc.2018.09.025]

Source

Source(1):

• Scientific Literature