ID: ALA2377282

Max Phase: Preclinical

Molecular Formula: C33H36N6O3S

Molecular Weight: 596.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cccc5C)cc4s3)ncnc2cc1OCCCN1CCCCC1

Standard InChI:  InChI=1S/C33H36N6O3S/c1-21-9-7-10-22(2)30(21)37-32(40)23-11-12-25-29(17-23)43-33(36-25)38-31-24-18-27(41-3)28(19-26(24)34-20-35-31)42-16-8-15-39-13-5-4-6-14-39/h7,9-12,17-20H,4-6,8,13-16H2,1-3H3,(H,37,40)(H,34,35,36,38)

Standard InChI Key:  ZNPKFEGUGOMABZ-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: 7.12

#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: 6.44

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -1.63

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