ethyl 5-nitro-2-({[(pyrimidin-2-ylamino)carbonyl]amino}thio)nicotinate

ID: ALA77950

Chembl Id: CHEMBL77950

PubChem CID: 15550325

Max Phase: Preclinical

Molecular Formula: C13H12N6O5S

Molecular Weight: 364.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc([N+](=O)[O-])cnc1SNC(=O)Nc1ncccn1

Standard InChI:  InChI=1S/C13H12N6O5S/c1-2-24-11(20)9-6-8(19(22)23)7-16-10(9)25-18-13(21)17-12-14-4-3-5-15-12/h3-7H,2H2,1H3,(H2,14,15,17,18,21)

Standard InChI Key:  DBXPXHRDTYFVRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA77950

   Ethyl 5-nitro-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: 364.34

Molecular Weight (Monoisotopic): 364.0590

AlogP: 1.79

#Rotatable Bonds: 6

Polar Surface Area: 149.24

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.59

CX Basic pKa: 1.60

CX LogP: 1.82

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.34

Np Likeness Score: -1.57

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