N-{4-[(aminosulfonyl)amino]phenyl}-N'-benzylurea

ID: ALA2331761

Chembl Id: CHEMBL2331761

PubChem CID: 71273743

Max Phase: Preclinical

Molecular Formula: C14H16N4O3S

Molecular Weight: 320.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccccc2)cc1

Standard InChI:  InChI=1S/C14H16N4O3S/c15-22(20,21)18-13-8-6-12(7-9-13)17-14(19)16-10-11-4-2-1-3-5-11/h1-9,18H,10H2,(H2,15,20,21)(H2,16,17,19)

Standard InChI Key:  OFGWUWVOYCDDMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2331761

   1-Benzyl-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: 320.37

Molecular Weight (Monoisotopic): 320.0943

AlogP: 1.62

#Rotatable Bonds: 5

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: 0.74

CX LogD: 0.74

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -1.73

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