N-{2-Chloro-4-[(4-chloro-phenyl)-cyano-methyl]-5-methyl-phenyl}-4-hydroxy-3,5-diiodo-benzamide

ID: ALA57687

Chembl Id: CHEMBL57687

PubChem CID: 44300155

Max Phase: Preclinical

Molecular Formula: C22H14Cl2I2N2O2

Molecular Weight: 663.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)c2cc(I)c(O)c(I)c2)c(Cl)cc1C(C#N)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C22H14Cl2I2N2O2/c1-11-6-20(28-22(30)13-7-18(25)21(29)19(26)8-13)17(24)9-15(11)16(10-27)12-2-4-14(23)5-3-12/h2-9,16,29H,1H3,(H,28,30)

Standard InChI Key:  BUNHHSWWBFRUQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA57687

   N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]-5-methylphenyl]-4-hydroxy-3,5-diiodobenzamide

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: 663.08

Molecular Weight (Monoisotopic): 661.8522

AlogP: 7.12

#Rotatable Bonds: 4

Polar Surface Area: 73.12

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.42

CX Basic pKa: ┄

CX LogP: 7.71

CX LogD: 6.72

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -1.29

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]

Source

Source(1):

• Scientific Literature