ID: ALA4065053

Max Phase: Preclinical

Molecular Formula: C14H7Br3N2O3

Molecular Weight: 490.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Br)cc(Br)c(Oc2ccc([N+](=O)[O-])cc2C#N)c1Br

Standard InChI:  InChI=1S/C14H7Br3N2O3/c1-7-10(15)5-11(16)14(13(7)17)22-12-3-2-9(19(20)21)4-8(12)6-18/h2-5H,1H3

Standard InChI Key:  YUUAKBVFQFAXAT-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: 490.93

Molecular Weight (Monoisotopic): 487.8007

AlogP: 5.85

#Rotatable Bonds: 3

Polar Surface Area: 76.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.09

CX LogD: 6.09

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.40

Np Likeness Score: -1.04

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