ID: ALA3651549
PubChem CID: 44129257
Max Phase: Preclinical
Molecular Formula: C43H52N6O6S
Molecular Weight: 780.99
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)c(COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCNC5=O)cc2)c1
Standard InChI: InChI=1S/C43H52N6O6S/c1-30(50)46-35-15-19-38(47-22-24-48(25-23-47)56(2,53)54)34(26-35)29-55-36-16-12-32(13-17-36)42-41(31-10-6-5-7-11-31)37-18-14-33-27-39(37)49(42)28-40(51)44-20-8-3-4-9-21-45-43(33)52/h3-4,12-19,26-27,31H,5-11,20-25,28-29H2,1-2H3,(H,44,51)(H,45,52)(H,46,50)/b4-3-
Standard InChI Key: MUCXXFXMWGXOID-ARJAWSKDSA-N
Molfile:
RDKit 2D
56 62 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: 780.99 | Molecular Weight (Monoisotopic): 780.3669 | AlogP: 6.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 142.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.13 | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.18 | Np Likeness Score: -0.73 |
| 1. (2013) Macrocyclic indoles as hepatitis C virus inhibitors, |
Source(1):