N1-(p-toluenesulfonyl)cytosine

ID: ALA472604

Chembl Id: CHEMBL472604

Cas Number: 114072-05-8

PubChem CID: 10199188

Max Phase: Preclinical

Molecular Formula: C11H11N3O3S

Molecular Weight: 265.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2cc[nH]c(=O)n2)cc1

Standard InChI:  InChI=1S/C11H11N3O3S/c1-8-2-4-9(5-3-8)18(16,17)14-10-6-7-12-11(15)13-10/h2-7H,1H3,(H2,12,13,14,15)

Standard InChI Key:  QISVMUZOXYILIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA472604

   4-methyl-N-(2-oxo-1H-pyrimidin-6-yl)benzenesulfonamide

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: 265.29

Molecular Weight (Monoisotopic): 265.0521

AlogP: 0.88

#Rotatable Bonds: 3

Polar Surface Area: 91.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.36

CX Basic pKa: ┄

CX LogP: 0.82

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -1.44

References

1. Noll S, Kralj M, Suman L, Stephan H, Piantanida I..  (2009)  Synthesis of modified pyrimidine bases and positive impact of chemically reactive substituents on their in vitro antiproliferative activity.,  44  (3): [PMID:18640746] [10.1016/j.ejmech.2008.06.002]

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(1):

• Scientific Literature