| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA297167
Max Phase: Preclinical
Molecular Formula: C5H9NO2S
Molecular Weight: 147.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@]1(C(=O)O)CCSC1
Standard InChI: InChI=1S/C5H9NO2S/c6-5(4(7)8)1-2-9-3-5/h1-3,6H2,(H,7,8)/t5-/m1/s1
Standard InChI Key: SAKWWHXZZFRWCN-RXMQYKEDSA-N
Associated Targets(non-human)
S-adenosylmethionine synthetase alpha and beta forms 31 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: 147.20 | Molecular Weight (Monoisotopic): 147.0354 | AlogP: -0.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.23 | CX Basic pKa: 9.42 | CX LogP: -2.54 | CX LogD: -2.55 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.54 | Np Likeness Score: 0.42 |
References
| 1. Lavrador K, Guillerm D, Guillerm G.. (1998) A new series of cyclic amino acids as inhibitors of S-adenosyl L-methionine synthetase., 8 (13): [PMID:9873403] [10.1016/s0960-894x(98)00267-4] |
| 2. Lavrador K, Guillerm D, Guillerm G.. (1998) A new series of cyclic amino acids as inhibitors of S-adenosyl L-methionine synthetase., 8 (13): [PMID:9873403] [10.1016/s0960-894x(98)00267-4] |
Source
Source(1):