ID: ALA4099190
Chembl Id: CHEMBL4099190
PubChem CID: 137659518
Max Phase: Preclinical
Molecular Formula: C25H34ClN3O5
Molecular Weight: 492.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C[C@@H]1CCC(=O)NCCCCCC(c2cccc(Cl)c2)OC(=O)NC2(CCCCC2)C(=O)N1
Standard InChI: InChI=1S/C25H34ClN3O5/c26-19-9-7-8-18(16-19)21-10-3-1-6-15-27-22(31)12-11-20(17-30)28-23(32)25(29-24(33)34-21)13-4-2-5-14-25/h7-9,16-17,20-21H,1-6,10-15H2,(H,27,31)(H,28,32)(H,29,33)/t20-,21?/m0/s1
Standard InChI Key: COSKSTCIEFTPEO-BGERDNNASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 492.02 | Molecular Weight (Monoisotopic): 491.2187 | AlogP: 3.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.29 | CX Basic pKa: ┄ | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.54 | Np Likeness Score: 0.20 |
| 1. Damalanka VC, Kim Y, Galasiti Kankanamalage AC, Lushington GH, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC.. (2017) Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease., 127 [PMID:28038326] [10.1016/j.ejmech.2016.12.033] |
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