ID: ALA538546
Chembl Id: CHEMBL538546
PubChem CID: 45265353
Max Phase: Preclinical
Molecular Formula: C9H12ClNO4S
Molecular Weight: 229.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NC(CSc1cccc(O)c1O)C(=O)O
Standard InChI: InChI=1S/C9H11NO4S.ClH/c10-5(9(13)14)4-15-7-3-1-2-6(11)8(7)12;/h1-3,5,11-12H,4,10H2,(H,13,14);1H
Standard InChI Key: MNEAVRHHACYXIX-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: 229.26 | Molecular Weight (Monoisotopic): 229.0409 | AlogP: 0.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.78 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.53 | CX Basic pKa: 8.83 | CX LogP: -1.63 | CX LogD: -1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.45 | Np Likeness Score: 0.37 |
| 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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