ID: ALA4078652

Max Phase: Preclinical

Molecular Formula: C15H9N5O3

Molecular Weight: 307.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cc([N+](=O)[O-])ccc1Oc1ncn(-c2ccccc2)n1

Standard InChI:  InChI=1S/C15H9N5O3/c16-9-11-8-13(20(21)22)6-7-14(11)23-15-17-10-19(18-15)12-4-2-1-3-5-12/h1-8,10H

Standard InChI Key:  AGXDMNAPSKYHTE-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: 307.27

Molecular Weight (Monoisotopic): 307.0705

AlogP: 2.84

#Rotatable Bonds: 4

Polar Surface Area: 106.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -1.97

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