ID: ALA2234396
Chembl Id: CHEMBL2234396
PubChem CID: 71590759
Max Phase: Preclinical
Molecular Formula: C15H12N2O2S
Molecular Weight: 284.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1OCc2ccc(NC(=S)Nc3ccccc3)cc21
Standard InChI: InChI=1S/C15H12N2O2S/c18-14-13-8-12(7-6-10(13)9-19-14)17-15(20)16-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17,20)
Standard InChI Key: IGMDFMMMOUJORC-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: 284.34 | Molecular Weight (Monoisotopic): 284.0619 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.63 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -0.96 |
| 1. Tan Z, Li J, Pang R, He S, He M, Tang S, Hewlett I, Yang M. (2011) Screening and evaluation of thiourea derivatives for their HIV capsid and human cyclophilin A inhibitory activity, 20 (3): [10.1007/s00044-010-9315-4] |
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