ID: ALA2377292

Max Phase: Preclinical

Molecular Formula: C33H36N6O3S

Molecular Weight: 596.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cc(C)cc5C)cc4s3)ncnc2cc1OCCCN1CCCC1

Standard InChI:  InChI=1S/C33H36N6O3S/c1-20-14-21(2)30(22(3)15-20)37-32(40)23-8-9-25-29(16-23)43-33(36-25)38-31-24-17-27(41-4)28(18-26(24)34-19-35-31)42-13-7-12-39-10-5-6-11-39/h8-9,14-19H,5-7,10-13H2,1-4H3,(H,37,40)(H,34,35,36,38)

Standard InChI Key:  RTTHXVVTHMASBW-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: 596.76

Molecular Weight (Monoisotopic): 596.2570

AlogP: 7.03

#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: 8.80

CX Basic pKa: 9.41

CX LogP: 6.44

CX LogD: 5.32

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -1.64

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