ID: ALA5172547
Chembl Id: CHEMBL5172547
PubChem CID: 168271127
Max Phase: Preclinical
Molecular Formula: C40H51F4N5O9S
Molecular Weight: 853.93
Associated Items:
Canonical SMILES: [2H]C([2H])([2H])Oc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C/CC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F
Standard InChI: InChI=1S/C40H51F4N5O9S/c1-7-23-16-22(2)10-8-9-11-25-20-39(25,35(52)48-59(54,55)38(5)13-14-38)47-32(50)29-18-26(57-33-27-19-28(41)30(56-6)17-24(27)12-15-45-33)21-49(29)34(51)31(23)46-36(53)58-37(3,4)40(42,43)44/h9,11-12,15,17,19,22-23,25-26,29,31H,7-8,10,13-14,16,18,20-21H2,1-6H3,(H,46,53)(H,47,50)(H,48,52)/b11-9+/t22-,23-,25-,26-,29+,31+,39-/m1/s1/i6D3
Standard InChI Key: IJNUZTYJYYUXSD-LMDGVASYSA-N
| 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: | 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: 853.93 | Molecular Weight (Monoisotopic): 853.3344 | AlogP: 5.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 182.33 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.65 | CX Basic pKa: 4.48 | CX LogP: 4.73 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 59 | QED Weighted: 0.22 | Np Likeness Score: 0.26 |
| 1. Su J, Zhai Q, Wei D.. (2022) Recent advancement in small molecules as HCV inhibitors., 60 [PMID:35278819] [10.1016/j.bmc.2022.116699] |
Source(1):
