| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA607665
Max Phase: Preclinical
Molecular Formula: C11H19N6O12P3
Molecular Weight: 520.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C1O[C@H](CCNP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H19N6O12P3/c12-9-6-10(14-3-13-9)17(4-15-6)11-8(19)7(18)5(27-11)1-2-16-30(20,21)28-32(25,26)29-31(22,23)24/h3-5,7-8,11,18-19H,1-2H2,(H,25,26)(H2,12,13,14)(H2,16,20,21)(H2,22,23,24)/t5-,7-,8-,11?/m1/s1
Standard InChI Key: ZDLODJLDLLIFLF-YNJARDAQSA-N
Associated Targets(non-human)
S-adenosylmethionine synthetase (MAT 1 and MAT 2) 155 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 520.23 | Molecular Weight (Monoisotopic): 520.0274 | AlogP: -1.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 281.93 | Molecular Species: ACID | HBA: 13 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.06 | CX Basic pKa: 4.97 | CX LogP: -5.92 | CX LogD: -11.10 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.17 | Np Likeness Score: 1.29 |
References
| 1. Vrudhula VM, Kappler F, Hampton A.. (1987) Isozyme-specific enzyme inhibitors. 13. S-[5'(R)-[(N-triphosphoamino)methyl]adenosyl]-L-homocysteine, a potent inhibitor of rat methionine adenosyltransferases., 30 (5): [PMID:3572977] [10.1021/jm00388a024] |
Source
Source(1):