ID: ALA3647426
Chembl Id: CHEMBL3647426
PubChem CID: 67256035
Max Phase: Preclinical
Molecular Formula: C23H25N5O5
Molecular Weight: 451.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(CNC(=O)NCC(=O)N2CCOC(CN3C(=O)c4ccccc4C3=O)C2)cc1
Standard InChI: InChI=1S/C23H25N5O5/c24-16-7-5-15(6-8-16)11-25-23(32)26-12-20(29)27-9-10-33-17(13-27)14-28-21(30)18-3-1-2-4-19(18)22(28)31/h1-8,17H,9-14,24H2,(H2,25,26,32)
Standard InChI Key: LQMKNSYNNIHCSU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 451.48 | Molecular Weight (Monoisotopic): 451.1856 | AlogP: 0.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.30 | CX LogP: -0.32 | CX LogD: -0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -1.36 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
Source(1):
