ID: ALA2377291

Max Phase: Preclinical

Molecular Formula: C33H36N6O4S

Molecular Weight: 612.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cc(C)cc5C)cc4s3)ncnc2cc1OCCCN1CCOCC1

Standard InChI:  InChI=1S/C33H36N6O4S/c1-20-14-21(2)30(22(3)15-20)37-32(40)23-6-7-25-29(16-23)44-33(36-25)38-31-24-17-27(41-4)28(18-26(24)34-19-35-31)43-11-5-8-39-9-12-42-13-10-39/h6-7,14-19H,5,8-13H2,1-4H3,(H,37,40)(H,34,35,36,38)

Standard InChI Key:  GYZAKTWXGPXTJO-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: 612.76

Molecular Weight (Monoisotopic): 612.2519

AlogP: 6.27

#Rotatable Bonds: 10

Polar Surface Area: 110.73

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.05

CX Basic pKa: 6.82

CX LogP: 6.46

CX LogD: 6.35

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -1.71

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