ID: ALA1590201

Max Phase: Preclinical

Molecular Formula: C12H9N3O4S

Molecular Weight: 291.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c([N+](=O)[O-])cnc(Sc2ccccc2)c1[N+](=O)[O-]

Standard InChI:  InChI=1S/C12H9N3O4S/c1-8-10(14(16)17)7-13-12(11(8)15(18)19)20-9-5-3-2-4-6-9/h2-7H,1H3

Standard InChI Key:  HXCGHDSDZHVQOC-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: 291.29

Molecular Weight (Monoisotopic): 291.0314

AlogP: 3.36

#Rotatable Bonds: 4

Polar Surface Area: 99.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -1.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays