ID: ALA2377276

Max Phase: Preclinical

Molecular Formula: C34H38N6O3S

Molecular Weight: 610.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cc(C)cc5C)cc4s3)ncnc2cc1OCCCN1CCCCC1

Standard InChI:  InChI=1S/C34H38N6O3S/c1-21-15-22(2)31(23(3)16-21)38-33(41)24-9-10-26-30(17-24)44-34(37-26)39-32-25-18-28(42-4)29(19-27(25)35-20-36-32)43-14-8-13-40-11-6-5-7-12-40/h9-10,15-20H,5-8,11-14H2,1-4H3,(H,38,41)(H,35,36,37,39)

Standard InChI Key:  PFHJYCUGMCAORC-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: 610.78

Molecular Weight (Monoisotopic): 610.2726

AlogP: 7.42

#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: 9.05

CX Basic pKa: 8.74

CX LogP: 6.95

CX LogD: 5.89

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -1.61

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