ID: ALA3212186

Max Phase: Preclinical

Molecular Formula: C16H12ClN5O2

Molecular Weight: 341.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\Nc1nncc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C16H12ClN5O2/c1-10(11-6-7-14(17)15(8-11)22(23)24)19-21-16-13-5-3-2-4-12(13)9-18-20-16/h2-9H,1H3,(H,20,21)/b19-10+

Standard InChI Key:  XKILNPMNUPAWLF-VXLYETTFSA-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: 341.76

Molecular Weight (Monoisotopic): 341.0680

AlogP: 4.03

#Rotatable Bonds: 4

Polar Surface Area: 93.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.91

CX Basic pKa: 3.30

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -2.05

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays