ID: ALA3647436
Chembl Id: CHEMBL3647436
PubChem CID: 53259475
Max Phase: Preclinical
Molecular Formula: C24H32N4O2S2
Molecular Weight: 472.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCCC(NC(=O)NCc1ccc(N)cc1)C(=O)N1CCCC1c1ccccc1SC
Standard InChI: InChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)
Standard InChI Key: SXQHCTVKKRKZEF-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: 472.68 | Molecular Weight (Monoisotopic): 472.1967 | AlogP: 4.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.25 | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.11 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
Source(1):
