ID: ALA2377286

Max Phase: Preclinical

Molecular Formula: C32H33ClN6O3S

Molecular Weight: 617.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cccc5Cl)cc4s3)ncnc2cc1OCCCN1CCCCC1

Standard InChI:  InChI=1S/C32H33ClN6O3S/c1-20-8-6-9-23(33)29(20)37-31(40)21-10-11-24-28(16-21)43-32(36-24)38-30-22-17-26(41-2)27(18-25(22)34-19-35-30)42-15-7-14-39-12-4-3-5-13-39/h6,8-11,16-19H,3-5,7,12-15H2,1-2H3,(H,37,40)(H,34,35,36,38)

Standard InChI Key:  COQRXSSHOYPJBO-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: 617.17

Molecular Weight (Monoisotopic): 616.2023

AlogP: 7.46

#Rotatable Bonds: 10

Polar Surface Area: 101.50

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.05

CX Basic pKa: 8.74

CX LogP: 6.53

CX LogD: 5.47

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -1.78

References

1. Cai J, Sun M, Wu X, Chen J, Wang P, Zong X, Ji M..  (2013)  Design and synthesis of novel 4-benzothiazole amino quinazolines Dasatinib derivatives as potential anti-tumor agents.,  63  [PMID:23567960] [10.1016/j.ejmech.2013.03.013]

Source

Source(1):

• Scientific Literature