N-(3,4-Dichloro-phenyl)-2-hydroxy-3,5-diiodo-benzamide

ID: ALA57656

Chembl Id: CHEMBL57656

PubChem CID: 10437133

Max Phase: Preclinical

Molecular Formula: C13H7Cl2I2NO2

Molecular Weight: 533.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(I)cc(I)c1O

Standard InChI:  InChI=1S/C13H7Cl2I2NO2/c14-9-2-1-7(5-10(9)15)18-13(20)8-3-6(16)4-11(17)12(8)19/h1-5,19H,(H,18,20)

Standard InChI Key:  JWRGFJBEICZYSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA57656

   N-(3,4-dichlorophenyl)-2-hydroxy-3,5-diiodo-benzamide

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

Calculated Properties

Molecular Weight: 533.92

Molecular Weight (Monoisotopic): 532.7943

AlogP: 5.16

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.41

CX Basic pKa: ┄

CX LogP: 5.83

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.52

Np Likeness Score: -1.62

References

1. Hlasta DJ, Demers JP, Foleno BD, Fraga-Spano SA, Guan J, Hilliard JJ, Macielag MJ, Ohemeng KA, Sheppard CM, Sui Z, Webb GC, Weidner-Wells MA, Werblood H, Barrett JF..  (1998)  Novel inhibitors of bacterial two-component systems with gram positive antibacterial activity: pharmacophore identification based on the screening hit closantel.,  8  (14): [PMID:9873460] [10.1016/s0960-894x(98)00326-6]

2. Macielag MJ, Demers JP, Fraga-Spano SA, Hlasta DJ, Johnson SG, Kanojia RM, Russell RK, Sui Z, Weidner-Wells MA, Werblood H, Foleno BD, Goldschmidt RM, Loeloff MJ, Webb GC, Barrett JF..  (1998)  Substituted salicylanilides as inhibitors of two-component regulatory systems in bacteria.,  41  (16): [PMID:9685233] [10.1021/jm9803572]

3. Liu Y, Donner PL, Pratt JK, Jiang WW, Ng T, Gracias V, Baumeister S, Wiedeman PE, Traphagen L, Warrior U, Maring C, Kati WM, Djuric SW, Molla A..  (2008)  Identification of halosalicylamide derivatives as a novel class of allosteric inhibitors of HCV NS5B polymerase.,  18  (11): [PMID:18479921] [10.1016/j.bmcl.2008.04.068]

Source

Source(1):

• Scientific Literature