ID: ALA609809
Chembl Id: CHEMBL609809
PubChem CID: 46875956
Max Phase: Preclinical
Molecular Formula: C11H19N6O13P3
Molecular Weight: 536.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H19N6O13P3/c1-13-11-16-5-8(12)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-19H,2H2,1H3,(H,13,16)(H,23,24)(H,25,26)(H2,12,14,15)(H2,20,21,22)/t4-,6-,7-,10?/m1/s1
Standard InChI Key: KFFQLLHVSXGYKH-VTHZCTBJSA-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: 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: 536.22 | Molecular Weight (Monoisotopic): 536.0223 | AlogP: -1.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 291.16 | Molecular Species: ACID | HBA: 15 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.48 | CX LogP: -5.16 | CX LogD: -10.31 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.17 | Np Likeness Score: 1.00 |
| 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] |
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