| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA609220
Max Phase: Preclinical
Molecular Formula: C10H17N6O12P3
Molecular Weight: 506.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(N)(=O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H17N6O12P3/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(26-10)1-25-30(21,22)28-31(23,24)27-29(12,19)20/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H,23,24)(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10?/m1/s1
Standard InChI Key: FCPWHIOZHGINMV-VTHZCTBJSA-N
Associated Targets(non-human)
S-adenosylmethionine synthetase gamma form 83 Activities
S-adenosylmethionine synthetase (MAT 1 and MAT 2) 155 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 506.20 | Molecular Weight (Monoisotopic): 506.0117 | AlogP: -1.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 284.92 | Molecular Species: ACID | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.08 | CX Basic pKa: 4.99 | CX LogP: -6.43 | CX LogD: -10.70 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: 1.19 |
References
| 1. Kappler F, Hai TT, Hampton A.. (1986) Isozyme-specific enzyme inhibitors. 10. Adenosine 5'-triphosphate derivatives as substrates or inhibitors of methionine adenosyltransferases of rat normal and hepatoma tissues., 29 (3): [PMID:3950912] [10.1021/jm00153a003] |
Source
Source(1):