ID: ALA2369589
Chembl Id: CHEMBL2369589
Cas Number: 208940-40-3
PubChem CID: 482209
Max Phase: Preclinical
Molecular Formula: C36H58N6O14S
Molecular Weight: 830.95
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
Standard InChI: InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(50)40-23(13-20-10-8-7-9-11-20)29(46)41-26(16-57)36(55)56)42-32(49)22(12-17(2)3)38-30(47)24(14-21(34(51)52)35(53)54)39-31(48)25(15-27(44)45)37-19(5)43/h17-18,20-26,28,57H,6-16H2,1-5H3,(H,37,43)(H,38,47)(H,39,48)(H,40,50)(H,41,46)(H,42,49)(H,44,45)(H,51,52)(H,53,54)(H,55,56)/t18-,22-,23-,24+,25-,26-,28-/m0/s1
Standard InChI Key: XKYQOVYBVHBDGP-XKQRCBBTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 830.95 | Molecular Weight (Monoisotopic): 830.3732 | AlogP: -0.36 | #Rotatable Bonds: 25 |
| Polar Surface Area: 323.80 | Molecular Species: ACID | HBA: 11 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -3.02 | CX Basic pKa: 5.61 | CX LogP: 0.06 | CX LogD: -11.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 57 | QED Weighted: 0.04 | Np Likeness Score: 0.25 |
| 1. Johansson A, Hubatsch I, Akerblom E, Lindeberg G, Winiwarter S, Danielson UH, Hallberg A.. (2001) Inhibition of hepatitis C virus NS3 protease activity by product-based peptides is dependent on helicase domain., 11 (2): [PMID:11206459] [10.1016/s0960-894x(00)00625-9] |
| 2. Svahn Gustafsson S, Ehrenberg A, Schmuck B, Anwar MI, Danielson UH.. (2014) Identification of weak points of hepatitis C virus NS3 protease inhibitors using surface plasmon resonance biosensor-based interaction kinetic analysis and genetic variants., 57 (5): [PMID:24512311] [10.1021/jm401690f] |
| 3. Belfrage AK, Abdurakhmanov E, Åkerblom E, Brandt P, Alogheli H, Neyts J, Danielson UH, Sandström A.. (2018) Pan-NS3 protease inhibitors of hepatitis C virus based on an R3-elongated pyrazinone scaffold., 148 [PMID:29477077] [10.1016/j.ejmech.2018.02.032] |
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