| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2074824
Max Phase: Preclinical
Molecular Formula: C6H13NO2S
Molecular Weight: 163.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[S+](C)CC[C@H](N)C(=O)[O-]
Standard InChI: InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/t5-/m0/s1
Standard InChI Key: YDBYJHTYSHBBAU-YFKPBYRVSA-N
Associated Targets(Human)
Solute carrier family 22 member 5 138 Activities
Molecule Features
| Natural Product: Yes | 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: 163.24 | Molecular Weight (Monoisotopic): 163.0667 | AlogP: -1.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.15 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.24 | CX Basic pKa: 9.41 | CX LogP: -3.33 | CX LogD: -3.49 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.50 | Np Likeness Score: 1.22 |
References
| 1. Ohashi R, Tamai I, Yabuuchi H, Nezu JI, Oku A, Sai Y, Shimane M, Tsuji A.. (1999) Na(+)-dependent carnitine transport by organic cation transporter (OCTN2): its pharmacological and toxicological relevance., 291 (1): [PMID:10525100] |
Source
Source(1):