ID: ALA3644931
Chembl Id: CHEMBL3644931
PubChem CID: 68318786
Max Phase: Preclinical
Molecular Formula: C37H45N5O8S
Molecular Weight: 719.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2ccc(-c3ccccc3)cc2)C(=O)N1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C37H45N5O8S/c1-5-25-21-37(25,33(45)40-51(48,49)28-19-20-28)39-31(43)29-22-41(26-17-15-24(16-18-26)23-11-7-6-8-12-23)35(47)42(29)32(44)30(36(2,3)4)38-34(46)50-27-13-9-10-14-27/h5-8,11-12,15-18,25,27-30H,1,9-10,13-14,19-22H2,2-4H3,(H,38,46)(H,39,43)(H,40,45)/t25-,29+,30-,37-/m1/s1
Standard InChI Key: NAUDMFDNZLQRDZ-DWZQEHRDSA-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: 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: 719.86 | Molecular Weight (Monoisotopic): 719.2989 | AlogP: 4.24 | #Rotatable Bonds: 11 |
| Polar Surface Area: 171.29 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.77 | CX Basic pKa: ┄ | CX LogP: 4.36 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 51 | QED Weighted: 0.29 | Np Likeness Score: -0.15 |
| 1. (2013) Antiviral compounds, |
Source(1):
