N-{4-[(aminosulfonyl)amino]phenyl}-N'-(2-phenylethyl)urea

ID: ALA2331765

Chembl Id: CHEMBL2331765

PubChem CID: 71273744

Max Phase: Preclinical

Molecular Formula: C15H18N4O3S

Molecular Weight: 334.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)Nc1ccc(NC(=O)NCCc2ccccc2)cc1

Standard InChI:  InChI=1S/C15H18N4O3S/c16-23(21,22)19-14-8-6-13(7-9-14)18-15(20)17-11-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H2,16,21,22)(H2,17,18,20)

Standard InChI Key:  OYTPFDVBHFDGRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2331765

   1-(2-Phenylethyl)-3-[4-(sulfamoylamino)phenyl]urea

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: 334.40

Molecular Weight (Monoisotopic): 334.1100

AlogP: 1.67

#Rotatable Bonds: 6

Polar Surface Area: 113.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.60

CX Basic pKa: ┄

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -1.54

References

1. Tarko L, Supuran CT..  (2013)  QSAR studies of sulfamate and sulfamide inhibitors targeting human carbonic anhydrase isozymes I, II, IX and XII.,  21  (6): [PMID:23206986] [10.1016/j.bmc.2012.11.004]

2. Vullo D, Leewattanapasuk W, Mühlschlegel FA, Mastrolorenzo A, Capasso C, Supuran CT..  (2013)  Carbonic anhydrase inhibitors: inhibition of the β-class enzyme from the pathogenic yeast Candida glabrata with sulfonamides, sulfamates and sulfamides.,  23  (9): [PMID:23511020] [10.1016/j.bmcl.2013.02.092]

Source

Source(1):

• Scientific Literature