ID: ALA3651557
PubChem CID: 44129416
Max Phase: Preclinical
Molecular Formula: C45H53FN6O6S
Molecular Weight: 825.02
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)c(F)c2)CC1
Standard InChI: InChI=1S/C45H53FN6O6S/c1-59(56,57)50-24-22-49(23-25-50)39-18-14-34(51-21-9-12-42(51)54)26-33(39)30-58-35-15-17-36(38(46)28-35)44-43(31-10-5-4-6-11-31)37-16-13-32-27-40(37)52(44)29-41(53)47-19-7-2-3-8-20-48-45(32)55/h2-3,13-18,26-28,31H,4-12,19-25,29-30H2,1H3,(H,47,53)(H,48,55)/b3-2-
Standard InChI Key: WBNMCBSCIHXQRG-IHWYPQMZSA-N
Molfile:
RDKit 2D
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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: 825.02 | Molecular Weight (Monoisotopic): 824.3731 | AlogP: 6.48 | #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: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 4 | Heavy Atoms: 59 | QED Weighted: 0.19 | Np Likeness Score: -0.83 |
| 1. (2013) Macrocyclic indoles as hepatitis C virus inhibitors, |
Source(1):