ID: ALA3647434
Chembl Id: CHEMBL3647434
PubChem CID: 53259476
Max Phase: Preclinical
Molecular Formula: C25H34N4O2S
Molecular Weight: 454.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1ccccc1C1CCCN1C(=O)C(CC(C)C)NC(=O)NCc1ccc(N)cc1
Standard InChI: InChI=1S/C25H34N4O2S/c1-17(2)15-21(28-25(31)27-16-18-10-12-19(26)13-11-18)24(30)29-14-6-8-22(29)20-7-4-5-9-23(20)32-3/h4-5,7,9-13,17,21-22H,6,8,14-16,26H2,1-3H3,(H2,27,28,31)
Standard InChI Key: LHLXNADAGIEAJY-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: 454.64 | Molecular Weight (Monoisotopic): 454.2402 | AlogP: 4.57 | #Rotatable Bonds: 8 |
| 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: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.90 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
Source(1):
