ID: ALA608929
Chembl Id: CHEMBL608929
PubChem CID: 46875942
Max Phase: Preclinical
Molecular Formula: C14H23N6O15P3S
Molecular Weight: 640.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1nc(SCCC(N)C(=O)O)n2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H23N6O15P3S/c15-5(13(23)24)1-2-39-14-19-7-10(16)17-4-18-11(7)20(14)12-9(22)8(21)6(33-12)3-32-37(28,29)35-38(30,31)34-36(25,26)27/h4-6,8-9,12,21-22H,1-3,15H2,(H,23,24)(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5?,6-,8-,9-,12?/m1/s1
Standard InChI Key: URRMHFPWCIIDFP-DHXOXCDCSA-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: 640.35 | Molecular Weight (Monoisotopic): 640.0155 | AlogP: -1.73 | #Rotatable Bonds: 13 |
| Polar Surface Area: 342.45 | Molecular Species: ZWITTERION | HBA: 17 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.88 | CX Basic pKa: 9.50 | CX LogP: -7.36 | CX LogD: -12.57 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.09 | Np Likeness Score: 0.73 |
| 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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