ID: ALA3647438
Chembl Id: CHEMBL3647438
PubChem CID: 88940996
Max Phase: Preclinical
Molecular Formula: C19H24N4O3
Molecular Weight: 356.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(OCc1ccccc1)C(=O)CNC(=O)NCc1ccc(N)cc1
Standard InChI: InChI=1S/C19H24N4O3/c1-2-23(26-14-16-6-4-3-5-7-16)18(24)13-22-19(25)21-12-15-8-10-17(20)11-9-15/h3-11H,2,12-14,20H2,1H3,(H2,21,22,25)
Standard InChI Key: PBTXVZDJFSIFNB-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 356.43 | Molecular Weight (Monoisotopic): 356.1848 | AlogP: 2.05 | #Rotatable Bonds: 8 |
| 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: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -0.95 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
Source(1):
