ID: ALA2063048
Chembl Id: CHEMBL2063048
PubChem CID: 70686507
Max Phase: Preclinical
Molecular Formula: C8H10N4O2
Molecular Weight: 194.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1N=C(NCc2ccco2)NCN1
Standard InChI: InChI=1S/C8H10N4O2/c13-8-11-5-10-7(12-8)9-4-6-2-1-3-14-6/h1-3H,4-5H2,(H3,9,10,11,12,13)
Standard InChI Key: BTIKIXQZBCJTQP-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: 194.19 | Molecular Weight (Monoisotopic): 194.0804 | AlogP: 0.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.01 | CX Basic pKa: 6.77 | CX LogP: -0.53 | CX LogD: -0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.62 | Np Likeness Score: -0.94 |
| 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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