ID: ALA3647429
Chembl Id: CHEMBL3647429
PubChem CID: 67255628
Max Phase: Preclinical
Molecular Formula: C20H25N5O3
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CNC(=O)NCc1ccc(N)nc1
Standard InChI: InChI=1S/C20H25N5O3/c1-28-17-7-3-2-5-15(17)16-6-4-10-25(16)19(26)13-24-20(27)23-12-14-8-9-18(21)22-11-14/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H2,21,22)(H2,23,24,27)
Standard InChI Key: BHPWTAFLPJBPHI-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: 383.45 | Molecular Weight (Monoisotopic): 383.1957 | AlogP: 1.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.50 | CX LogP: 0.51 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.06 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
Source(1):
