ID: ALA554043
Chembl Id: CHEMBL554043
PubChem CID: 45260360
Max Phase: Preclinical
Molecular Formula: C11H15ClN2O2S2
Molecular Weight: 270.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NC(CS/C(S)=N/Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C11H14N2O2S2.ClH/c12-9(10(14)15)7-17-11(16)13-6-8-4-2-1-3-5-8;/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15);1H
Standard InChI Key: MMZBGIGQGCHXKV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 270.38 | Molecular Weight (Monoisotopic): 270.0497 | AlogP: 1.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.68 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.91 | CX Basic pKa: 8.39 | CX LogP: -0.04 | CX LogD: -0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.43 | Np Likeness Score: 0.18 |
| 1. Zheng GQ, Kenney PM, Lam LK.. (1992) Phenylalkyl isothiocyanate-cysteine conjugates as glutathione S-transferase stimulating agents., 35 (1): [PMID:1732527] [10.1021/jm00079a025] |
Source(1):
