ID: ALA2377293

Max Phase: Preclinical

Molecular Formula: C33H38N6O3S

Molecular Weight: 598.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCOc1cc2ncnc(Nc3nc4ccc(C(=O)Nc5c(C)cc(C)cc5C)cc4s3)c2cc1OC

Standard InChI:  InChI=1S/C33H38N6O3S/c1-7-39(8-2)12-9-13-42-28-18-26-24(17-27(28)41-6)31(35-19-34-26)38-33-36-25-11-10-23(16-29(25)43-33)32(40)37-30-21(4)14-20(3)15-22(30)5/h10-11,14-19H,7-9,12-13H2,1-6H3,(H,37,40)(H,34,35,36,38)

Standard InChI Key:  YYOPHTGHQGQTRN-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: 598.77

Molecular Weight (Monoisotopic): 598.2726

AlogP: 7.28

#Rotatable Bonds: 12

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: 8.98

CX Basic pKa: 9.88

CX LogP: 6.28

CX LogD: 5.03

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -1.60

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