| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197562
Max Phase: Preclinical
Molecular Formula: C34H41N9O3
Molecular Weight: 623.76
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCNc2nc3cc([N+](=O)[O-])ccc3nc2NCc2ccc(NC(=O)/C=C/c3ccc(N(C)C)cc3)cc2)CC1
Standard InChI: InChI=1S/C34H41N9O3/c1-40(2)28-12-7-25(8-13-28)9-16-32(44)37-27-10-5-26(6-11-27)24-36-34-33(35-17-4-18-42-21-19-41(3)20-22-42)39-31-23-29(43(45)46)14-15-30(31)38-34/h5-16,23H,4,17-22,24H2,1-3H3,(H,35,39)(H,36,38)(H,37,44)/b16-9+
Standard InChI Key: COWDWOKGYBJBOK-CXUHLZMHSA-N
Associated Targets(non-human)
Internal ribosome entry site (IRES) (199 Activities)
Molecule Features
| 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 |
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: 623.76 | Molecular Weight (Monoisotopic): 623.3332 | AlogP: 4.92 | #Rotatable Bonds: 13 |
| Polar Surface Area: 131.80 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.07 | CX LogP: 4.73 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.08 | Np Likeness Score: -1.45 |
References
| 1. Su J, Zhai Q, Wei D.. (2022) Recent advancement in small molecules as HCV inhibitors., 60 [PMID:35278819] [10.1016/j.bmc.2022.116699] |
Source
Source(1):