| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444240
Max Phase: Preclinical
Molecular Formula: C20H40N10O2
Molecular Weight: 452.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCNC(=O)NC(=N)NCCCNCCCCNCCCNC(=N)NC(=O)NCC=C
Standard InChI: InChI=1S/C20H40N10O2/c1-3-9-27-19(31)29-17(21)25-15-7-13-23-11-5-6-12-24-14-8-16-26-18(22)30-20(32)28-10-4-2/h3-4,23-24H,1-2,5-16H2,(H4,21,25,27,29,31)(H4,22,26,28,30,32)
Standard InChI Key: MDITVWZAEHKZQE-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 (12904 Activities)
Associated Targets(non-human)
Internal ribosome entry site (IRES) (199 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hepatitis C virus (23859 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: Unknown | 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 |
|---|
Properties
| Molecular Weight: 452.61 | Molecular Weight (Monoisotopic): 452.3336 | AlogP: -0.25 | #Rotatable Bonds: 17 |
| Polar Surface Area: 178.08 | Molecular Species: BASE | HBA: 6 | HBD: 10 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.08 | CX Basic pKa: 10.37 | CX LogP: -1.35 | CX LogD: -9.92 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.06 | Np Likeness Score: -0.32 |
References
| 1. Magri A, Mokrane O, Lauder K, Patel AH, Castagnolo D.. (2019) Synthesis, biological evaluation and mode of action studies of novel amidinourea inhibitors of hepatitis C virus (HCV)., 29 (5): [PMID:30661824] [10.1016/j.bmcl.2019.01.008] |
Source
Source(1):