ID: ALA364955

Max Phase: Preclinical

Molecular Formula: C27H25Cl2N5OS

Molecular Weight: 538.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C27H25Cl2N5OS/c1-33-7-9-34(10-8-33)16-17-3-5-18(6-4-17)25-13-23-27(36-25)26(19(14-30)15-31-23)32-22-12-24(35-2)21(29)11-20(22)28/h3-6,11-13,15H,7-10,16H2,1-2H3,(H,31,32)

Standard InChI Key:  QSECCHMWSVTBKZ-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: 538.50

Molecular Weight (Monoisotopic): 537.1157

AlogP: 6.64

#Rotatable Bonds: 6

Polar Surface Area: 64.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.80

CX Basic pKa: 8.09

CX LogP: 5.80

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.63

References

1. Boschelli DH, Wu B, Barrios Sosa AC, Durutlic H, Chen JJ, Wang Y, Golas JM, Lucas J, Boschelli F..  (2005)  Synthesis and Src kinase inhibitory activity of 2-phenyl- and 2-thienyl-7-phenylaminothieno[3,2-b]pyridine-6-carbonitriles.,  48  (11): [PMID:15916442] [10.1021/jm050175p]

2. Boschelli DH, Wu B, Barrios Sosa AC, Chen JJ, Golas JM, Boschelli F..  (2005)  Inhibition of Src kinase activity by 7-[(2,4-dichloro-5-methoxyphenyl)amino]-2-heteroaryl-thieno[3,2-b]pyridine-6-carbonitriles.,  15  (21): [PMID:16125383] [10.1016/j.bmcl.2005.07.061]

Source

Source(1):

• Scientific Literature