ID: ALA2377289

Max Phase: Preclinical

Molecular Formula: C31H31ClN6O4S

Molecular Weight: 619.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cccc5Cl)cc4s3)ncnc2cc1OCCCN1CCOCC1

Standard InChI:  InChI=1S/C31H31ClN6O4S/c1-19-5-3-6-22(32)28(19)36-30(39)20-7-8-23-27(15-20)43-31(35-23)37-29-21-16-25(40-2)26(17-24(21)33-18-34-29)42-12-4-9-38-10-13-41-14-11-38/h3,5-8,15-18H,4,9-14H2,1-2H3,(H,36,39)(H,33,34,35,37)

Standard InChI Key:  FBYJLOZARAGRBM-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: 619.15

Molecular Weight (Monoisotopic): 618.1816

AlogP: 6.31

#Rotatable Bonds: 10

Polar Surface Area: 110.73

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.05

CX Basic pKa: 6.82

CX LogP: 6.04

CX LogD: 5.93

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -1.89

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