ID: ALA2377281

Max Phase: Preclinical

Molecular Formula: C32H36N6O3S

Molecular Weight: 584.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCOc1cc2ncnc(Nc3nc4ccc(C(=O)Nc5c(C)cccc5C)cc4s3)c2cc1OC

Standard InChI:  InChI=1S/C32H36N6O3S/c1-6-38(7-2)14-9-15-41-27-18-25-23(17-26(27)40-5)30(34-19-33-25)37-32-35-24-13-12-22(16-28(24)42-32)31(39)36-29-20(3)10-8-11-21(29)4/h8,10-13,16-19H,6-7,9,14-15H2,1-5H3,(H,36,39)(H,33,34,35,37)

Standard InChI Key:  PFXIEXGMRXOZJO-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: 584.75

Molecular Weight (Monoisotopic): 584.2570

AlogP: 6.97

#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: 5.77

CX LogD: 4.52

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -1.62

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