SID49676421

ID: ALA1995152

Chembl Id: CHEMBL1995152

PubChem CID: 16240138

Max Phase: Preclinical

Molecular Formula: C20H20N6O3

Molecular Weight: 329.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=[N+]([O-])O

Standard InChI:  InChI=1S/C20H19N5.HNO3/c21-20(22)24-23-15-16-11-13-19(14-12-16)25(17-7-3-1-4-8-17)18-9-5-2-6-10-18;2-1(3)4/h1-15H,(H4,21,22,24);(H,2,3,4)/b23-15+;

Standard InChI Key:  DLIYPYGOQBSDLZ-BUGNPGDCSA-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

Calculated Properties

Molecular Weight: 329.41

Molecular Weight (Monoisotopic): 329.1640

AlogP: 3.97

#Rotatable Bonds: 5

Polar Surface Area: 77.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.74

CX LogP: 4.29

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -0.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays