| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA48995
Max Phase: Preclinical
Molecular Formula: C9H19NO2S
Molecular Weight: 205.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN[C@@H](CCSC)C(=O)O
Standard InChI: InChI=1S/C9H19NO2S/c1-3-4-6-10-8(9(11)12)5-7-13-2/h8,10H,3-7H2,1-2H3,(H,11,12)/t8-/m0/s1
Standard InChI Key: FVKIZZKHMXMSOE-QMMMGPOBSA-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: 205.32 | Molecular Weight (Monoisotopic): 205.1136 | AlogP: 1.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.33 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.37 | CX Basic pKa: 10.61 | CX LogP: -0.64 | CX LogD: -0.64 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.59 | Np Likeness Score: -0.50 |
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):