4-(4-(Pyridin-2-yl)piperazin-1-yl)anthra[1,2-c][1,2,5]thiadiazole-6,11-dione

ID: ALA4060294

Chembl Id: CHEMBL4060294

PubChem CID: 74223578

Max Phase: Preclinical

Molecular Formula: C23H17N5O2S

Molecular Weight: 427.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c1cc(N1CCN(c3ccccn3)CC1)c1nsnc21

Standard InChI:  InChI=1S/C23H17N5O2S/c29-22-14-5-1-2-6-15(14)23(30)19-16(22)13-17(20-21(19)26-31-25-20)27-9-11-28(12-10-27)18-7-3-4-8-24-18/h1-8,13H,9-12H2

Standard InChI Key:  BLAFCHOLDLUCIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4060294

   4-(4-Pyridin-2-ylpiperazin-1-yl)naphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione

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

Calculated Properties

Molecular Weight: 427.49

Molecular Weight (Monoisotopic): 427.1103

AlogP: 3.19

#Rotatable Bonds: 2

Polar Surface Area: 79.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.42

CX LogP: 4.29

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.03

References

1. Dong G, Fang Y, Liu Y, Liu N, Wu S, Zhang W, Sheng C..  (2017)  Design, synthesis and evaluation of 4-substituted anthra[2,1-c][1,2,5]thiadiazole-6,11-dione derivatives as novel non-camptothecin topoisomerase I inhibitors.,  27  (9): [PMID:28351590] [10.1016/j.bmcl.2017.03.039]

Source

Source(1):

• Scientific Literature