ID: ALA4100117
Chembl Id: CHEMBL4100117
PubChem CID: 137660950
Max Phase: Preclinical
Molecular Formula: C23H42N3NaO8S
Molecular Weight: 521.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC1CCCCCNC(=O)CC[C@@H](C(O)S(=O)(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)O1.[Na+]
Standard InChI: InChI=1S/C23H43N3O8S.Na/c1-4-5-7-10-17-11-8-6-9-14-24-20(27)13-12-18(22(29)35(31,32)33)25-21(28)19(15-16(2)3)26-23(30)34-17;/h16-19,22,29H,4-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t17?,18-,19-,22?;/m0./s1
Standard InChI Key: INNJVFVHUXQTRX-UPGINFCVSA-M
| 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: 521.68 | Molecular Weight (Monoisotopic): 521.2771 | AlogP: 2.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 171.13 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.03 | CX Basic pKa: ┄ | CX LogP: 1.23 | CX LogD: -0.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: 0.89 |
| 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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