ID: ALA2063050
Chembl Id: CHEMBL2063050
PubChem CID: 53390174
Max Phase: Preclinical
Molecular Formula: C10H11N3O2
Molecular Weight: 205.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c[nH]c(=O)nc1NCc1ccco1
Standard InChI: InChI=1S/C10H11N3O2/c1-7-5-12-10(14)13-9(7)11-6-8-3-2-4-15-8/h2-5H,6H2,1H3,(H2,11,12,13,14)
Standard InChI Key: LGGQNGRSMCZCBX-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 205.22 | Molecular Weight (Monoisotopic): 205.0851 | AlogP: 1.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.23 | CX Basic pKa: ┄ | CX LogP: 0.22 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: -1.27 |
| 1. 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] |
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