ID: ALA215807

Max Phase: Preclinical

Molecular Formula: C12H10N2O4S

Molecular Weight: 278.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C1Nc2ccccc2S(=O)(=O)n2cccc21

Standard InChI:  InChI=1S/C12H10N2O4S/c15-12(16)11-9-5-3-7-14(9)19(17,18)10-6-2-1-4-8(10)13-11/h1-7,11,13H,(H,15,16)

Standard InChI Key:  YOCBRQDIPQWZGX-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: 278.29

Molecular Weight (Monoisotopic): 278.0361

AlogP: 1.28

#Rotatable Bonds: 1

Polar Surface Area: 88.40

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.99

CX Basic pKa:

CX LogP: 0.82

CX LogD: -2.66

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -0.61

References

1. Silvestri R, Marfè G, Artico M, La Regina G, Lavecchia A, Novellino E, Morgante E, Di Stefano C, Catalano G, Filomeni G, Abruzzese E, Ciriolo MR, Russo MA, Amadori S, Cirilli R, La Torre F, Sinibaldi Salimei P..  (2006)  Pyrrolo[1,2-b][1,2,5]benzothiadiazepines (PBTDs): A new class of agents with high apoptotic activity in chronic myelogenous leukemia K562 cells and in cells from patients at onset and who were imatinib-resistant.,  49  (19): [PMID:16970408] [10.1021/jm0602716]

2. Chen J, Sun W, Yang J, Sun H, Wang Z, Dong L, Qiao C, Xia CM..  (2013)  Development of a novel class of pyrrolo-[1,2,5]benzothiadiazepine derivatives as potential anti-schistosomal agents.,  23  (13): [PMID:23707253] [10.1016/j.bmcl.2013.04.085]

Source

Source(1):

• Scientific Literature