ID: ALA3647433
Chembl Id: CHEMBL3647433
PubChem CID: 53240421
Max Phase: Preclinical
Molecular Formula: C21H26N4O2S
Molecular Weight: 398.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1ccccc1C1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1
Standard InChI: InChI=1S/C21H26N4O2S/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: BWOIOAFNMATNEP-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: 398.53 | Molecular Weight (Monoisotopic): 398.1776 | AlogP: 3.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.30 | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.33 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
Source(1):
