ID: ALA2377284

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)ncnc2cc1OCCCN1CCCCC1C

Standard InChI:  InChI=1S/C33H35ClN6O3S/c1-20-8-6-10-24(34)30(20)38-32(41)22-11-12-25-29(16-22)44-33(37-25)39-31-23-17-27(42-3)28(18-26(23)35-19-36-31)43-15-7-14-40-13-5-4-9-21(40)2/h6,8,10-12,16-19,21H,4-5,7,9,13-15H2,1-3H3,(H,38,41)(H,35,36,37,39)

Standard InChI Key:  ZTMPHQXTHAWMHG-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: 7.85

#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: 6.79

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