4-Chloro-6-(3-pentafluorophenyl-ureido)-benzene-1,3-disulfonic acid diamide

ID: ALA94499

Chembl Id: CHEMBL94499

PubChem CID: 11329414

Max Phase: Preclinical

Molecular Formula: C13H8ClF5N4O5S2

Molecular Weight: 494.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1Cl

Standard InChI:  InChI=1S/C13H8ClF5N4O5S2/c14-3-1-4(6(30(21,27)28)2-5(3)29(20,25)26)22-13(24)23-12-10(18)8(16)7(15)9(17)11(12)19/h1-2H,(H2,20,25,26)(H2,21,27,28)(H2,22,23,24)

Standard InChI Key:  HESBNIVSCLSQHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA94499

   4-Chloro-6-(3-pentafluorophenyl-ureido)-benzene-1,3-disulfonic acid diamide

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: 494.81

Molecular Weight (Monoisotopic): 493.9545

AlogP: 1.97

#Rotatable Bonds: 4

Polar Surface Area: 161.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.44

CX Basic pKa: ┄

CX LogP: 1.65

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -1.51

References

1. de Leval X, Ilies M, Casini A, Dogné JM, Scozzafava A, Masini E, Mincione F, Starnotti M, Supuran CT..  (2004)  Carbonic anhydrase inhibitors: synthesis and topical intraocular pressure lowering effects of fluorine-containing inhibitors devoid of enhanced reactivity.,  47  (11): [PMID:15139757] [10.1021/jm031116j]

Source

Source(1):

• Scientific Literature