ID: ALA3212531

Max Phase: Preclinical

Molecular Formula: C15H18N4O2

Molecular Weight: 286.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=NNC(=O)C1CCC(=O)N/N=C(\C)c1ccccc1

Standard InChI:  InChI=1S/C15H18N4O2/c1-10(12-6-4-3-5-7-12)16-18-14(20)9-8-13-11(2)17-19-15(13)21/h3-7,13H,8-9H2,1-2H3,(H,18,20)(H,19,21)/b16-10+

Standard InChI Key:  DDEHJEMTOGTCDF-MHWRWJLKSA-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: 286.33

Molecular Weight (Monoisotopic): 286.1430

AlogP: 1.43

#Rotatable Bonds: 5

Polar Surface Area: 82.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.49

CX Basic pKa: 1.87

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -1.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays