| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2075013
Max Phase: Preclinical
Molecular Formula: C9H16N2O4S
Molecular Weight: 248.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC[C@H](NC=O)C(=O)N[C@@H](C)C(=O)O
Standard InChI: InChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t6-,7-/m0/s1
Standard InChI Key: GBWVAAKKEIOROG-BQBZGAKWSA-N
Associated Targets(non-human)
Oligopeptide transporter, kidney isoform 114 Activities
Solute carrier family 15 member 1 124 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 248.30 | Molecular Weight (Monoisotopic): 248.0831 | AlogP: -0.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.89 | CX Basic pKa: | CX LogP: -0.69 | CX LogD: -3.91 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.50 | Np Likeness Score: -0.26 |
References
| 1. Terada T, Sawada K, Irie M, Saito H, Hashimoto Y, Inui K.. (2000) Structural requirements for determining the substrate affinity of peptide transporters PEPT1 and PEPT2., 440 (1): [PMID:11007306] [10.1007/s004240000339] |
Source
Source(1):