ID: ALA2377277

Max Phase: Preclinical

Molecular Formula: C35H40N6O3S

Molecular Weight: 624.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cc(C)cc5C)cc4s3)ncnc2cc1OCCCN1CCC(C)CC1

Standard InChI:  InChI=1S/C35H40N6O3S/c1-21-9-12-41(13-10-21)11-6-14-44-30-19-28-26(18-29(30)43-5)33(37-20-36-28)40-35-38-27-8-7-25(17-31(27)45-35)34(42)39-32-23(3)15-22(2)16-24(32)4/h7-8,15-21H,6,9-14H2,1-5H3,(H,39,42)(H,36,37,38,40)

Standard InChI Key:  SODGLPCOTZQDMD-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: 624.81

Molecular Weight (Monoisotopic): 624.2883

AlogP: 7.67

#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: 8.81

CX Basic pKa: 9.42

CX LogP: 7.16

CX LogD: 6.04

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -1.59

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