ID: ALA3753397
Chembl Id: CHEMBL3753397
Cas Number: 255900-32-4
PubChem CID: 67394311
Max Phase: Preclinical
Molecular Formula: C11H14N4O4
Molecular Weight: 266.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H14N4O4/c1-5-7-10(13-3-12-5)15(4-14-7)11-9(18)8(17)6(2-16)19-11/h3-4,6,8-9,11,16-18H,2H2,1H3/t6-,8+,9+,11+/m0/s1
Standard InChI Key: FIGBCBGMUIGJBD-YXYNTAJPSA-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: 266.26 | Molecular Weight (Monoisotopic): 266.1015 | AlogP: -1.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.45 | CX Basic pKa: 2.96 | CX LogP: -1.73 | CX LogD: -1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: 1.08 |
| 1. Hassan AE, Abou-Elkhair RA, Parker WB, Allan PW, Secrist JA.. (2016) 6-Methylpurine derived sugar modified nucleosides: Synthesis and in vivo antitumor activity in D54 tumor expressing M64V-Escherichia coli purine nucleoside phosphorylase., 108 [PMID:26724729] [10.1016/j.ejmech.2015.12.029] |
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