ethyl 2-[({[(4,6-dimethoxypyrimidin-2-yl)amino]carbonyl}amino)thio]nicotinate

ID: ALA77093

Chembl Id: CHEMBL77093

PubChem CID: 15550324

Max Phase: Preclinical

Molecular Formula: C15H17N5O5S

Molecular Weight: 379.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cccnc1SNC(=O)Nc1nc(OC)cc(OC)n1

Standard InChI:  InChI=1S/C15H17N5O5S/c1-4-25-13(21)9-6-5-7-16-12(9)26-20-15(22)19-14-17-10(23-2)8-11(18-14)24-3/h5-8H,4H2,1-3H3,(H2,17,18,19,20,22)

Standard InChI Key:  RQYCNGIRPDPNET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA77093

   Ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]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: 379.40

Molecular Weight (Monoisotopic): 379.0950

AlogP: 1.89

#Rotatable Bonds: 7

Polar Surface Area: 124.56

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.61

CX Basic pKa: 2.71

CX LogP: 2.75

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.21

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