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

ID: ALA309813

Chembl Id: CHEMBL309813

PubChem CID: 10041619

Max Phase: Preclinical

Molecular Formula: C13H13N5O3S

Molecular Weight: 319.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cccnc1SNC(=O)Nc1ncccn1

Standard InChI:  InChI=1S/C13H13N5O3S/c1-2-21-11(19)9-5-3-6-14-10(9)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:  JWFZFQXZKOFUPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA309813

   Ethyl 2-(pyrimidin-2-ylcarbamoylamino)sulfanylpyridine-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: 319.35

Molecular Weight (Monoisotopic): 319.0739

AlogP: 1.88

#Rotatable Bonds: 5

Polar Surface Area: 106.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.63

CX Basic pKa: 1.76

CX LogP: 1.88

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -1.25

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