SID4241305

ID: ALA1455957

Chembl Id: CHEMBL1455957

PubChem CID: 3236301

Max Phase: Preclinical

Molecular Formula: C9H6N6O4

Molecular Weight: 262.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21

Standard InChI:  InChI=1S/C9H6N6O4/c1-2-3-10-4-5(11-3)8-7(13-19-14(8)16)9-6(4)12-18-15(9)17/h2H2,1H3,(H,10,11)

Standard InChI Key:  JCALPTOBMSSINF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1455957

   14-Ethyl-10-hydroxy-5-oxido-4,9-dioxa-3,8,10,13,15-pentaza-5-azoniatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2,5,7,11,13-hexaene

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: 262.19

Molecular Weight (Monoisotopic): 262.0451

AlogP: -0.33

#Rotatable Bonds: 1

Polar Surface Area: 134.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.36

CX Basic pKa: 2.40

CX LogP: -1.44

CX LogD: -1.48

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.46

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. 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