ID: ALA3647431
Chembl Id: CHEMBL3647431
PubChem CID: 67258308
Max Phase: Preclinical
Molecular Formula: C24H26N4O2
Molecular Weight: 402.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(CNC(=O)NCC(=O)N2CCCC2c2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C24H26N4O2/c25-19-12-10-17(11-13-19)15-26-24(30)27-16-23(29)28-14-4-9-22(28)21-8-3-6-18-5-1-2-7-20(18)21/h1-3,5-8,10-13,22H,4,9,14-16,25H2,(H2,26,27,30)
Standard InChI Key: MRLPPIJHRIIWJS-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: 402.50 | Molecular Weight (Monoisotopic): 402.2056 | AlogP: 3.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.30 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.17 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
Source(1):
