| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA49034
Max Phase: Preclinical
Molecular Formula: C5H12N2O2
Molecular Weight: 132.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCC(N)C(=O)O
Standard InChI: InChI=1S/C5H12N2O2/c1-7-3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)
Standard InChI Key: OZIXMSIQZYAGGK-UHFFFAOYSA-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: 132.16 | Molecular Weight (Monoisotopic): 132.0899 | AlogP: -0.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.35 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.63 | CX Basic pKa: 10.26 | CX LogP: -3.72 | CX LogD: -4.06 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.46 | Np Likeness Score: 1.39 |
References
| 1. Lim H, Kappler F, Hai TT, Hampton A.. (1986) Isozyme-specific enzyme inhibitors. 12. C- and N-methylmethionines as substrates and inhibitors of methionine adenosyltransferases of normal and hepatoma rat tissues., 29 (9): [PMID:3755757] [10.1021/jm00159a030] |
Source
Source(1):