ID: ALA1878003

Max Phase: Preclinical

Molecular Formula: C15H8F3N3O4

Molecular Weight: 351.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cc([N+](=O)[O-])c2nc(O)c3ccccc3c2c1)C(F)(F)F

Standard InChI:  InChI=1S/C15H8F3N3O4/c16-15(17,18)14(23)19-7-5-10-8-3-1-2-4-9(8)13(22)20-12(10)11(6-7)21(24)25/h1-6H,(H,19,23)(H,20,22)

Standard InChI Key:  DSDNXSSJSCFHQC-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: 351.24

Molecular Weight (Monoisotopic): 351.0467

AlogP: 3.50

#Rotatable Bonds: 2

Polar Surface Area: 105.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.02

CX Basic pKa:

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays