ID: ALA346976
Chembl Id: CHEMBL346976
PubChem CID: 44373670
Max Phase: Preclinical
Molecular Formula: C12H16N2O5S
Molecular Weight: 300.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(CSc1cc(CC(N)C(=O)O)ccc1O)C(=O)O
Standard InChI: InChI=1S/C12H16N2O5S/c13-7(11(16)17)3-6-1-2-9(15)10(4-6)20-5-8(14)12(18)19/h1-2,4,7-8,15H,3,5,13-14H2,(H,16,17)(H,18,19)
Standard InChI Key: MSZKRQSMJTZFGG-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 300.34 | Molecular Weight (Monoisotopic): 300.0780 | AlogP: -0.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 146.87 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.49 | CX Basic pKa: 9.75 | CX LogP: -4.49 | CX LogD: -4.51 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.44 | Np Likeness Score: 0.52 |
| 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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