ID: ALA4521665

Max Phase: Preclinical

Molecular Formula: C12H8N4O5

Molecular Weight: 288.22

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H8N4O5/c17-12(14-9-1-3-13-4-2-9)8-5-10(15(18)19)7-11(6-8)16(20)21/h1-7H,(H,13,14,17)

Standard InChI Key:  NAILWVPUOVJVNG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 288.22

Molecular Weight (Monoisotopic): 288.0495

AlogP: 2.15

#Rotatable Bonds: 4

Polar Surface Area: 128.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.85

CX Basic pKa: 5.62

CX LogP: 1.73

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -1.67

References

1. Wicht KJ, Combrinck JM, Smith PJ, Hunter R, Egan TJ..  (2016)  Identification and SAR Evaluation of Hemozoin-Inhibiting Benzamides Active against Plasmodium falciparum.,  59  (13): [PMID:27299916] [10.1021/acs.jmedchem.6b00719]

Source

Source(1):

• Scientific Literature