ID: ALA4102926

Max Phase: Preclinical

Molecular Formula: C17H16N2O3

Molecular Weight: 296.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2C#N)c1

Standard InChI:  InChI=1S/C17H16N2O3/c1-11(2)15-6-4-12(3)8-17(15)22-16-7-5-14(19(20)21)9-13(16)10-18/h4-9,11H,1-3H3

Standard InChI Key:  GSNIACPHQXPAHF-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: 296.33

Molecular Weight (Monoisotopic): 296.1161

AlogP: 4.69

#Rotatable Bonds: 4

Polar Surface Area: 76.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -1.32

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