ID: ALA2377288

Max Phase: Preclinical

Molecular Formula: C31H31ClN6O3S

Molecular Weight: 603.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cccc5Cl)cc4s3)ncnc2cc1OCCCN1CCCC1

Standard InChI:  InChI=1S/C31H31ClN6O3S/c1-19-7-5-8-22(32)28(19)36-30(39)20-9-10-23-27(15-20)42-31(35-23)37-29-21-16-25(40-2)26(17-24(21)33-18-34-29)41-14-6-13-38-11-3-4-12-38/h5,7-10,15-18H,3-4,6,11-14H2,1-2H3,(H,36,39)(H,33,34,35,37)

Standard InChI Key:  AWDWKAXXQXTXNH-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: 603.15

Molecular Weight (Monoisotopic): 602.1867

AlogP: 7.07

#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: 8.80

CX Basic pKa: 9.41

CX LogP: 6.01

CX LogD: 4.90

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -1.82

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