ID: ALA3651556
PubChem CID: 44129417
Max Phase: Preclinical
Molecular Formula: C44H52N6O8S2
Molecular Weight: 857.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CS(=O)(=O)NC5=O)cc2)CC1
Standard InChI: InChI=1S/C44H52N6O8S2/c1-59(54,55)48-24-22-47(23-25-48)38-19-15-35(49-21-8-11-41(49)52)27-34(38)30-58-36-16-12-32(13-17-36)43-42(31-9-4-2-5-10-31)37-18-14-33-28-39(37)50(43)29-40(51)45-20-6-3-7-26-60(56,57)46-44(33)53/h3,7,12-19,27-28,31H,2,4-6,8-11,20-26,29-30H2,1H3,(H,45,51)(H,46,53)/b7-3-
Standard InChI Key: POILQJZTZUBTIA-CLTKARDFSA-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: 857.07 | Molecular Weight (Monoisotopic): 856.3288 | AlogP: 5.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 167.43 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.06 | CX Basic pKa: 1.05 | CX LogP: 3.58 | CX LogD: 2.63 |
| Aromatic Rings: 4 | Heavy Atoms: 60 | QED Weighted: 0.22 | Np Likeness Score: -0.75 |
| 1. (2013) Macrocyclic indoles as hepatitis C virus inhibitors, |
Source(1):