ID: ALA161454
Chembl Id: CHEMBL161454
PubChem CID: 44373684
Max Phase: Preclinical
Molecular Formula: C12H16N2O6S2
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(CSc1ccc(SCC(N)C(=O)O)c(O)c1O)C(=O)O
Standard InChI: InChI=1S/C12H16N2O6S2/c13-5(11(17)18)3-21-7-1-2-8(10(16)9(7)15)22-4-6(14)12(19)20/h1-2,5-6,15-16H,3-4,13-14H2,(H,17,18)(H,19,20)
Standard InChI Key: YPYGDSVKTHEUMF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 348.40 | Molecular Weight (Monoisotopic): 348.0450 | AlogP: 0.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 167.10 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.01 | CX Basic pKa: 9.59 | CX LogP: -4.64 | CX LogD: -4.66 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.28 | Np Likeness Score: 0.20 |
| 1. Ito S, Inoue S, Yamamoto Y, Fujita K.. (1981) Synthesis and antitumor activity of cysteinyl-3,4-dihydroxyphenylalanines and related compounds., 24 (6): [PMID:6788955] [10.1021/jm00138a006] |
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