ID: ALA3651542
PubChem CID: 59549079
Max Phase: Preclinical
Molecular Formula: C44H52FN7O8S2
Molecular Weight: 890.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C/C=C\CNC(=O)Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCN(S(C)(=O)=O)CC4)cc3F)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
Standard InChI: InChI=1S/C44H52FN7O8S2/c1-48-19-7-6-18-46-40(53)28-52-39-26-31(44(55)47-62(48,58)59)12-15-36(39)42(30-9-4-3-5-10-30)43(52)35-16-14-34(27-37(35)45)60-29-32-25-33(51-20-8-11-41(51)54)13-17-38(32)49-21-23-50(24-22-49)61(2,56)57/h6-7,12-17,25-27,30H,3-5,8-11,18-24,28-29H2,1-2H3,(H,46,53)(H,47,55)/b7-6-
Standard InChI Key: OHYHXYWJFRXNFR-SREVYHEPSA-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: 890.07 | Molecular Weight (Monoisotopic): 889.3303 | AlogP: 4.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 170.67 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.15 | CX Basic pKa: 1.05 | CX LogP: 3.27 | CX LogD: 2.33 |
| Aromatic Rings: 4 | Heavy Atoms: 62 | QED Weighted: 0.23 | Np Likeness Score: -0.87 |
| 1. (2013) Macrocyclic indoles as hepatitis C virus inhibitors, |
Source(1):