ID: ALA77518
Chembl Id: CHEMBL77518
PubChem CID: 10061387
Max Phase: Preclinical
Molecular Formula: C10H11N5O4
Molecular Weight: 265.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6+,7+,10+/m0/s1
Standard InChI Key: CWNMDMYGRVHXDR-HGOUYRHRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 265.23 | Molecular Weight (Monoisotopic): 265.0811 | AlogP: -1.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 136.38 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.42 | CX Basic pKa: 3.94 | CX LogP: -1.93 | CX LogD: -1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: 1.04 |
| 1. Wnuk SF, Yuan CS, Borchardt RT, Balzarini J, De Clercq E, Robins MJ.. (1997) Anticancer and antiviral effects and inactivation of S-adenosyl-L-homocysteine hydrolase with 5'-carboxaldehydes and oximes synthesized from adenosine and sugar-modified analogues., 40 (11): [PMID:9171871] [10.1021/jm960828p] |
| 2. Liu S, Yuan CS, Borchardt RT.. (1996) Aristeromycin-5'-carboxaldehyde: a potent inhibitor of S-adenosyl-L-homocysteine hydrolase., 39 (12): [PMID:8691429] [10.1021/jm950916u] |
| 3. Liu S, Wnuk SF, Yuan C, Robins MJ, Borchardt RT.. (1993) Adenosine-5'-carboxaldehyde: a potent inhibitor of S-adenosyl-L-homocysteine hydrolase., 36 (7): [PMID:8464042] [10.1021/jm00059a013] |
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