ID: ALA2377283

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)ncnc2cc1OCCCN1CCC(C)CC1

Standard InChI:  InChI=1S/C34H38N6O3S/c1-21-11-14-40(15-12-21)13-6-16-43-29-19-27-25(18-28(29)42-4)32(36-20-35-27)39-34-37-26-10-9-24(17-30(26)44-34)33(41)38-31-22(2)7-5-8-23(31)3/h5,7-10,17-21H,6,11-16H2,1-4H3,(H,38,41)(H,35,36,37,39)

Standard InChI Key:  YNUZPPQTICIXEM-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: 7.36

#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: 6.64

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