ID: ALA157490
Chembl Id: CHEMBL157490
PubChem CID: 10059068
Max Phase: Preclinical
Molecular Formula: C9H11NO3S
Molecular Weight: 213.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(CSc1ccccc1O)C(=O)O
Standard InChI: InChI=1S/C9H11NO3S/c10-6(9(12)13)5-14-8-4-2-1-3-7(8)11/h1-4,6,11H,5,10H2,(H,12,13)
Standard InChI Key: XGKAVEHSNWTCMH-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 |
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| Molecular Weight: 213.26 | Molecular Weight (Monoisotopic): 213.0460 | AlogP: 0.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.55 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.82 | CX Basic pKa: 8.82 | CX LogP: -1.33 | CX LogD: -1.35 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.65 | Np Likeness Score: 0.26 |
| 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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