ID: ALA3647432
Chembl Id: CHEMBL3647432
PubChem CID: 67255984
Max Phase: Preclinical
Molecular Formula: C20H23BrN4O2
Molecular Weight: 431.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(CNC(=O)NCC(=O)N2CCCC2c2ccccc2Br)cc1
Standard InChI: InChI=1S/C20H23BrN4O2/c21-17-5-2-1-4-16(17)18-6-3-11-25(18)19(26)13-24-20(27)23-12-14-7-9-15(22)10-8-14/h1-2,4-5,7-10,18H,3,6,11-13,22H2,(H2,23,24,27)
Standard InChI Key: QASXSMHVNVTEBM-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: 431.33 | Molecular Weight (Monoisotopic): 430.1004 | AlogP: 3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.30 | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.22 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
Source(1):
