ID: ALA2377287

Max Phase: Preclinical

Molecular Formula: C31H33ClN6O3S

Molecular Weight: 605.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCOc1cc2ncnc(Nc3nc4ccc(C(=O)Nc5c(C)cccc5Cl)cc4s3)c2cc1OC

Standard InChI:  InChI=1S/C31H33ClN6O3S/c1-5-38(6-2)13-8-14-41-26-17-24-21(16-25(26)40-4)29(34-18-33-24)37-31-35-23-12-11-20(15-27(23)42-31)30(39)36-28-19(3)9-7-10-22(28)32/h7,9-12,15-18H,5-6,8,13-14H2,1-4H3,(H,36,39)(H,33,34,35,37)

Standard InChI Key:  LDODVSHTNPWJGU-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: 605.16

Molecular Weight (Monoisotopic): 604.2023

AlogP: 7.32

#Rotatable Bonds: 12

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: 8.98

CX Basic pKa: 9.88

CX LogP: 5.86

CX LogD: 4.61

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -1.78

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