ethyl 2-({[(pyrimidin-2-ylamino)carbonyl]amino}sulfonyl)nicotinate

ID: ALA75064

Chembl Id: CHEMBL75064

PubChem CID: 15550323

Max Phase: Preclinical

Molecular Formula: C13H13N5O5S

Molecular Weight: 351.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1ncccn1

Standard InChI:  InChI=1S/C13H13N5O5S/c1-2-23-11(19)9-5-3-6-14-10(9)24(21,22)18-13(20)17-12-15-7-4-8-16-12/h3-8H,2H2,1H3,(H2,15,16,17,18,20)

Standard InChI Key:  HMFWWXIREYMYAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA75064

   Ethyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)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: 351.34

Molecular Weight (Monoisotopic): 351.0637

AlogP: 0.56

#Rotatable Bonds: 5

Polar Surface Area: 140.24

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.97

CX Basic pKa: 1.59

CX LogP: 0.97

CX LogD: 0.04

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.30

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