ID: ALA1714279

Max Phase: Preclinical

Molecular Formula: C11H8Br2N4O3

Molecular Weight: 404.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(O)c([N+](=O)[O-])c(Nc2ccc(Br)cc2Br)n1

Standard InChI:  InChI=1S/C11H8Br2N4O3/c1-5-14-10(9(17(19)20)11(18)15-5)16-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H2,14,15,16,18)

Standard InChI Key:  YMUORZKXTRCHID-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: 404.02

Molecular Weight (Monoisotopic): 401.8963

AlogP: 3.67

#Rotatable Bonds: 3

Polar Surface Area: 101.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.79

CX Basic pKa: 1.13

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays