ID: ALA4084003

Max Phase: Preclinical

Molecular Formula: C20H12N4O3

Molecular Weight: 356.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1-c1cn2ccccc2n1

Standard InChI:  InChI=1S/C20H12N4O3/c21-12-14-11-15(24(25)26)8-9-18(14)27-19-6-2-1-5-16(19)17-13-23-10-4-3-7-20(23)22-17/h1-11,13H

Standard InChI Key:  FUKVEVHNPRFNGW-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: 356.34

Molecular Weight (Monoisotopic): 356.0909

AlogP: 4.57

#Rotatable Bonds: 4

Polar Surface Area: 93.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.29

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -2.04

References

1. Dobrikov GM, Slavchev I, Nikolova I, Stoyanova A, Nikolova N, Mukova L, Nikolova R, Shivachev B, Galabov AS..  (2017)  Synthesis and anti-enterovirus activity of new analogues of MDL-860.,  27  (19): [PMID:28870395] [10.1016/j.bmcl.2017.08.056]

Source

Source(1):

• Scientific Literature