ID: ALA3647435
Chembl Id: CHEMBL3647435
PubChem CID: 53259477
Max Phase: Preclinical
Molecular Formula: C22H28N4O2S
Molecular Weight: 412.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1ccccc1C1CCCN1C(=O)C(C)NC(=O)NCc1ccc(N)cc1
Standard InChI: InChI=1S/C22H28N4O2S/c1-15(25-22(28)24-14-16-9-11-17(23)12-10-16)21(27)26-13-5-7-19(26)18-6-3-4-8-20(18)29-2/h3-4,6,8-12,15,19H,5,7,13-14,23H2,1-2H3,(H2,24,25,28)
Standard InChI Key: TVKLFQICQPFXPX-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 412.56 | Molecular Weight (Monoisotopic): 412.1933 | AlogP: 3.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.25 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.23 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
Source(1):
