ID: ALA1886617

Max Phase: Preclinical

Molecular Formula: C15H16N4O5

Molecular Weight: 332.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1[N+](=O)[O-]

Standard InChI:  InChI=1S/C15H16N4O5/c1-9-15(19(21)22)10(2)18(17-9)8-14(20)16-11-3-4-12-13(7-11)24-6-5-23-12/h3-4,7H,5-6,8H2,1-2H3,(H,16,20)

Standard InChI Key:  ZLIHGZMWSRZWSI-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: 332.32

Molecular Weight (Monoisotopic): 332.1121

AlogP: 1.82

#Rotatable Bonds: 4

Polar Surface Area: 108.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 1.80

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -2.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays