ID: ALA2377285

Max Phase: Preclinical

Molecular Formula: C33H35ClN6O3S

Molecular Weight: 631.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cccc5Cl)cc4s3)ncnc2cc1OCCCN1CCC(C)CC1

Standard InChI:  InChI=1S/C33H35ClN6O3S/c1-20-10-13-40(14-11-20)12-5-15-43-28-18-26-23(17-27(28)42-3)31(36-19-35-26)39-33-37-25-9-8-22(16-29(25)44-33)32(41)38-30-21(2)6-4-7-24(30)34/h4,6-9,16-20H,5,10-15H2,1-3H3,(H,38,41)(H,35,36,37,39)

Standard InChI Key:  KLAVOBGBJXQRSZ-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: 631.20

Molecular Weight (Monoisotopic): 630.2180

AlogP: 7.71

#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: 8.81

CX Basic pKa: 9.42

CX LogP: 6.73

CX LogD: 5.62

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -1.76

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