ID: ALA1449349

Max Phase: Preclinical

Molecular Formula: C9H7N5O4S

Molecular Weight: 281.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CSc1ccccn1)Nc1nonc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C9H7N5O4S/c15-6(5-19-7-3-1-2-4-10-7)11-8-9(14(16)17)13-18-12-8/h1-4H,5H2,(H,11,12,15)

Standard InChI Key:  CMBQZZZKKJLRIR-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: 281.25

Molecular Weight (Monoisotopic): 281.0219

AlogP: 1.10

#Rotatable Bonds: 5

Polar Surface Area: 124.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.33

CX Basic pKa: 3.13

CX LogP: 1.30

CX LogD: 0.99

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.49

Np Likeness Score: -2.44

References

1. PubChem BioAssay data set, 

2. Neves BJ, Dantas RF, Senger MR, Melo-Filho CC, Valente WC, de Almeida AC, Rezende-Neto JM, Lima EF, Paveley R, Furnham N, Muratov E, Kamentsky L, Carpenter AE, Braga RC, Silva-Junior FP, Andrade CH..  (2016)  Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening.,  59  (15): [PMID:27396732] [10.1021/acs.jmedchem.5b02038]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays