ID: ALA2377278

Max Phase: Preclinical

Molecular Formula: C34H38N6O3S

Molecular Weight: 610.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cccc5C)cc4s3)ncnc2cc1OCCCN1CCCCC1C

Standard InChI:  InChI=1S/C34H38N6O3S/c1-21-9-7-10-22(2)31(21)38-33(41)24-12-13-26-30(17-24)44-34(37-26)39-32-25-18-28(42-4)29(19-27(25)35-20-36-32)43-16-8-15-40-14-6-5-11-23(40)3/h7,9-10,12-13,17-20,23H,5-6,8,11,14-16H2,1-4H3,(H,38,41)(H,35,36,37,39)

Standard InChI Key:  UREPPIQHESDSLK-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: 610.78

Molecular Weight (Monoisotopic): 610.2726

AlogP: 7.50

#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: 8.86

CX Basic pKa: 9.50

CX LogP: 6.69

CX LogD: 5.53

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -1.61

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