ID: ALA5209872
Chembl Id: CHEMBL5209872
PubChem CID: 168297968
Max Phase: Preclinical
Molecular Formula: C33H52F3N11O9
Molecular Weight: 689.82
Associated Items:
Canonical SMILES: N=C(N)N[C@@H]1CCOCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](c2ccccc2)NC(=O)CCNC(=O)CNC1=O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C31H51N11O7.C2HF3O2/c32-14-6-4-10-21-28(46)38-19-49-17-13-23(41-31(34)35)27(45)37-18-25(44)36-16-12-24(43)42-26(20-8-2-1-3-9-20)30(48)40-22(29(47)39-21)11-5-7-15-33;3-2(4,5)1(6)7/h1-3,8-9,21-23,26H,4-7,10-19,32-33H2,(H,36,44)(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,42,43)(H4,34,35,41);(H,6,7)/t21-,22-,23+,26+;/m0./s1
Standard InChI Key: XADIZKAODQXXTM-JIULUXBNSA-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: | 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: 689.82 | Molecular Weight (Monoisotopic): 689.3973 | AlogP: -2.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 297.77 | Molecular Species: BASE | HBA: 10 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.50 | CX Basic pKa: 11.00 | CX LogP: -4.92 | CX LogD: -11.98 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.07 | Np Likeness Score: 0.53 |
| 1. Huber S, Braun NJ, Schmacke LC, Quek JP, Murra R, Bender D, Hildt E, Luo D, Heine A, Steinmetzer T.. (2022) Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors., 65 (9.0): [PMID:35475620] [10.1021/acs.jmedchem.1c01860] |
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