SID865566

ID: ALA1699292

Chembl Id: CHEMBL1699292

Cas Number: 847035-46-5

PubChem CID: 666825

Max Phase: Preclinical

Molecular Formula: C9H9N3O2

Molecular Weight: 191.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4-N-Furfurylcytosine | 4-N-Furfurylcytosine|847035-46-5|CHEMBL1699292|6-(furan-2-ylmethylamino)-1H-pyrimidin-2-one|4-{[(furan-2-yl)methyl]amino}-1,2-dihydropyrimidin-2-one|SMR000048107|ChemDiv3_014812|MLS000042520|SCHEMBL2460338|PPZNKEWLJJEHRV-UHFFFAOYSA-N|HMS1515B06|HMS2410I13|BDBM50389482|AKOS005520920|CCG-121905|NCGC00064833-02|CS-0259990|EN300-7439116|4-((Furan-2-ylmethyl)amino)pyrimidin-2(1H)-one|Z1262612330|BFW

Canonical SMILES:  Oc1nccc(NCc2ccco2)n1

Standard InChI:  InChI=1S/C9H9N3O2/c13-9-10-4-3-8(12-9)11-6-7-2-1-5-14-7/h1-5H,6H2,(H2,10,11,12,13)

Standard InChI Key:  PPZNKEWLJJEHRV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1699292

   4-N-Furfurylcytosine

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: 191.19

Molecular Weight (Monoisotopic): 191.0695

AlogP: 1.39

#Rotatable Bonds: 3

Polar Surface Area: 71.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.33

CX Basic pKa: 2.82

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 

2. Plitta B, Adamska E, Giel-Pietraszuk M, Fedoruk-Wyszomirska A, Naskręt-Barciszewska M, Markiewicz WT, Barciszewski J..  (2012)  New cytosine derivatives as inhibitors of DNA methylation.,  55  [PMID:22854677] [10.1016/j.ejmech.2012.07.024]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays