ID: ALA161578
Chembl Id: CHEMBL161578
PubChem CID: 9948819
Max Phase: Preclinical
Molecular Formula: C12H16N2O6S
Molecular Weight: 316.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(CSc1c(CC(N)C(=O)O)ccc(O)c1O)C(=O)O
Standard InChI: InChI=1S/C12H16N2O6S/c13-6(11(17)18)3-5-1-2-8(15)9(16)10(5)21-4-7(14)12(19)20/h1-2,6-7,15-16H,3-4,13-14H2,(H,17,18)(H,19,20)
Standard InChI Key: IAGPESOLVJAEAG-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: 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 316.33 | Molecular Weight (Monoisotopic): 316.0729 | AlogP: -0.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 167.10 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.20 | CX Basic pKa: 9.22 | CX LogP: -4.79 | CX LogD: -4.81 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.29 | Np Likeness Score: 0.66 |
| 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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