ethyl 2-[({[(4-chlorophenyl)amino]carbonyl}amino)sulfonyl]nicotinate

ID: ALA430989

Chembl Id: CHEMBL430989

PubChem CID: 15550322

Max Phase: Preclinical

Molecular Formula: C15H14ClN3O5S

Molecular Weight: 383.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H14ClN3O5S/c1-2-24-14(20)12-4-3-9-17-13(12)25(22,23)19-15(21)18-11-7-5-10(16)6-8-11/h3-9H,2H2,1H3,(H2,18,19,21)

Standard InChI Key:  CPQMUZYQRVBFMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA430989

   Ethyl 2-[(4-chlorophenyl)carbamoylsulfamoyl]pyridine-3-carboxylate

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: 383.81

Molecular Weight (Monoisotopic): 383.0343

AlogP: 2.42

#Rotatable Bonds: 5

Polar Surface Area: 114.46

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.04

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.53

References

1. Gil MJ, Mañú MA, Arteaga C, Migliaccio M, Encío I, González A, Martínez-Merino V..  (1999)  Synthesis and cytotoxic activity of N-(2-pyridylsulfenyl)urea derivatives. A new class of potential antineoplastic agents.,  9  (16): [PMID:10476861] [10.1016/s0960-894x(99)00373-x]

Source

Source(1):

• Scientific Literature