| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2440179
Max Phase: Preclinical
Molecular Formula: C29H43N9O6S
Molecular Weight: 645.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1)C(N)=O
Standard InChI: InChI=1S/C29H43N9O6S/c1-2-3-7-19(23(31)39)35-25(41)20(8-4-5-14-30)37-26(42)21(9-6-15-34-28(32)33)36-24(40)18-12-10-17(11-13-18)16-22-27(43)38-29(44)45-22/h10-13,16,19-21H,2-9,14-15,30H2,1H3,(H2,31,39)(H,35,41)(H,36,40)(H,37,42)(H4,32,33,34)(H,38,43,44)/b22-16-/t19-,20-,21-/m0/s1
Standard InChI Key: XDBKZTGXEHEECN-MBVSDOOSSA-N
Associated Targets(Human)
Huh-7 12904 Activities
Thrombin 11687 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
dengue virus type 2 2400 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 645.79 | Molecular Weight (Monoisotopic): 645.3057 | AlogP: 0.15 | #Rotatable Bonds: 19 |
| Polar Surface Area: 264.48 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.20 | CX Basic pKa: 11.74 | CX LogP: -1.92 | CX LogD: -4.42 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.04 | Np Likeness Score: -0.30 |
References
| 1. Nitsche C, Schreier VN, Behnam MA, Kumar A, Bartenschlager R, Klein CD.. (2013) Thiazolidinone-peptide hybrids as dengue virus protease inhibitors with antiviral activity in cell culture., 56 (21): [PMID:24083834] [10.1021/jm400828u] |
Source
Source(1):