ID: ALA3651554
PubChem CID: 44129337
Max Phase: Preclinical
Molecular Formula: C45H54N6O6S
Molecular Weight: 807.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCNC5=O)cc2)CC1
Standard InChI: InChI=1S/C45H54N6O6S/c1-58(55,56)49-26-24-48(25-27-49)39-20-16-36(50-23-9-12-42(50)53)28-35(39)31-57-37-17-13-33(14-18-37)44-43(32-10-5-4-6-11-32)38-19-15-34-29-40(38)51(44)30-41(52)46-21-7-2-3-8-22-47-45(34)54/h2-3,13-20,28-29,32H,4-12,21-27,30-31H2,1H3,(H,46,52)(H,47,54)/b3-2-
Standard InChI Key: CWFOPUHXWCKRTN-IHWYPQMZSA-N
Molfile:
RDKit 2D
58 65 0 0 0 0 0 0 0 0999 V2000
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M END| 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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 807.03 | Molecular Weight (Monoisotopic): 806.3826 | AlogP: 6.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 133.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.05 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 4 | Heavy Atoms: 58 | QED Weighted: 0.20 | Np Likeness Score: -0.73 |
| 1. (2013) Macrocyclic indoles as hepatitis C virus inhibitors, |
Source(1):