ID: ALA610977
Chembl Id: CHEMBL610977
PubChem CID: 46875975
Max Phase: Preclinical
Molecular Formula: C13H21N4O13P3S
Molecular Weight: 566.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCSc1ncnc2c1ncn2C1O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H21N4O13P3S/c1-2-3-4-34-11-7-10(14-5-15-11)17(6-16-7)12-8(18)9(19)13(27-12)28-32(23,24)30-33(25,26)29-31(20,21)22/h5-6,8-9,12-13,18-19H,2-4H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)/t8-,9+,12?,13-/m1/s1
Standard InChI Key: FSKYZDHHCVEGBR-CEWYYZTQSA-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: 566.31 | Molecular Weight (Monoisotopic): 566.0039 | AlogP: 0.64 | #Rotatable Bonds: 11 |
| Polar Surface Area: 253.11 | Molecular Species: ACID | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.87 | CX Basic pKa: 3.49 | CX LogP: -2.55 | CX LogD: -7.53 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.09 | Np Likeness Score: 0.55 |
| 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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