ID: ALA3647430
Chembl Id: CHEMBL3647430
PubChem CID: 67257644
Max Phase: Preclinical
Molecular Formula: C21H26N4O3
Molecular Weight: 382.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1
Standard InChI: InChI=1S/C21H26N4O3/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)
Standard InChI Key: VJEMAKQKNYWEFQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 382.46 | Molecular Weight (Monoisotopic): 382.2005 | AlogP: 2.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.30 | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.17 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
Source(1):
