ID: ALA1927306

Max Phase: Preclinical

Molecular Formula: C25H17ClN6O2S

Molecular Weight: 500.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1(=O)c2ccccc2N(c2ccccc2)c2nc(-c3cccnc3Nc3ccc(Cl)cc3)nn21

Standard InChI:  InChI=1S/C25H17ClN6O2S/c26-17-12-14-18(15-13-17)28-23-20(9-6-16-27-23)24-29-25-31(19-7-2-1-3-8-19)21-10-4-5-11-22(21)35(33,34)32(25)30-24/h1-16H,(H,27,28)

Standard InChI Key:  JGJGBOHCXWLRJO-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: 500.97

Molecular Weight (Monoisotopic): 500.0822

AlogP: 5.76

#Rotatable Bonds: 4

Polar Surface Area: 93.01

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.16

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.46

References

1. Kamal A, Srikanth YV, Naseer Ahmed Khan M, Ashraf M, Kashi Reddy M, Sultana F, Kaur T, Chashoo G, Suri N, Sehar I, Wani ZA, Saxena A, Sharma PR, Bhushan S, Mondhe DM, Saxena AK..  (2011)  2-Anilinonicotinyl linked 2-aminobenzothiazoles and [1,2,4]triazolo[1,5-b] [1,2,4]benzothiadiazine conjugates as potential mitochondrial apoptotic inducers.,  19  (23): [PMID:22047801] [10.1016/j.bmc.2011.09.060]

Source

Source(1):

• Scientific Literature