ID: ALA2377279

Max Phase: Preclinical

Molecular Formula: C32H34N6O4S

Molecular Weight: 598.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cccc5C)cc4s3)ncnc2cc1OCCCN1CCOCC1

Standard InChI:  InChI=1S/C32H34N6O4S/c1-20-6-4-7-21(2)29(20)36-31(39)22-8-9-24-28(16-22)43-32(35-24)37-30-23-17-26(40-3)27(18-25(23)33-19-34-30)42-13-5-10-38-11-14-41-15-12-38/h4,6-9,16-19H,5,10-15H2,1-3H3,(H,36,39)(H,33,34,35,37)

Standard InChI Key:  ANDQERACPIUVTL-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: 598.73

Molecular Weight (Monoisotopic): 598.2362

AlogP: 5.96

#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: 5.95

CX LogD: 5.84

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -1.74

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