ID: ALA3651548
PubChem CID: 44129188
Max Phase: Preclinical
Molecular Formula: C41H50N6O5S
Molecular Weight: 738.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCN(c2ccc(N)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCNC5=O)cc2)CC1
Standard InChI: InChI=1S/C41H50N6O5S/c1-53(50,51)46-23-21-45(22-24-46)36-18-14-33(42)25-32(36)28-52-34-15-11-30(12-16-34)40-39(29-9-5-4-6-10-29)35-17-13-31-26-37(35)47(40)27-38(48)43-19-7-2-3-8-20-44-41(31)49/h2-3,11-18,25-26,29H,4-10,19-24,27-28,42H2,1H3,(H,43,48)(H,44,49)/b3-2-
Standard InChI Key: KXIJOSREPCQZFM-IHWYPQMZSA-N
Molfile:
RDKit 2D
53 59 0 0 0 0 0 0 0 0999 V2000
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3.4307 1.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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52 53 2 0
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: 738.95 | Molecular Weight (Monoisotopic): 738.3563 | AlogP: 5.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 139.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.42 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.16 | Np Likeness Score: -0.56 |
| 1. (2013) Macrocyclic indoles as hepatitis C virus inhibitors, |
Source(1):