ID: ALA1801799

Max Phase: Preclinical

Molecular Formula: C14H11Cl2NO2

Molecular Weight: 296.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1

Standard InChI:  InChI=1S/C14H11Cl2NO2/c1-8-2-4-10(5-3-8)17-14(19)11-6-9(15)7-12(16)13(11)18/h2-7,18H,1H3,(H,17,19)

Standard InChI Key:  BRMGEEGAOHIXQF-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: 296.15

Molecular Weight (Monoisotopic): 295.0167

AlogP: 4.26

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.95

CX Basic pKa:

CX LogP: 4.48

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -1.44

References

1. Garner AL, Gloeckner C, Tricoche N, Zakhari JS, Samje M, Cho-Ngwa F, Lustigman S, Janda KD..  (2011)  Design, synthesis, and biological activities of closantel analogues: structural promiscuity and its impact on Onchocerca volvulus.,  54  (11): [PMID:21534605] [10.1021/jm200364n]

2. Steffen JD, Coyle DL, Damodaran K, Beroza P, Jacobson MK..  (2011)  Discovery and structure-activity relationships of modified salicylanilides as cell permeable inhibitors of poly(ADP-ribose) glycohydrolase (PARG).,  54  (15): [PMID:21692479] [10.1021/jm200325s]

Source

Source(1):

• Scientific Literature