ID: ALA3644934
Chembl Id: CHEMBL3644934
PubChem CID: 68318692
Max Phase: Preclinical
Molecular Formula: C37H47N5O7S
Molecular Weight: 705.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CN(c3ccc(-c4ccccc4)cc3)CN2C1=O
Standard InChI: InChI=1S/C37H47N5O7S/c1-36(2,3)49-35(46)38-30-15-11-6-4-5-10-14-27-22-37(27,34(45)40-50(47,48)29-20-21-29)39-32(43)31-23-41(24-42(31)33(30)44)28-18-16-26(17-19-28)25-12-8-7-9-13-25/h7-10,12-14,16-19,27,29-31H,4-6,11,15,20-24H2,1-3H3,(H,38,46)(H,39,43)(H,40,45)/b14-10-/t27-,30+,31+,37-/m1/s1
Standard InChI Key: DIHFEYULIOEUJL-BEVYGMRJSA-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: 705.88 | Molecular Weight (Monoisotopic): 705.3196 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 154.22 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.77 | CX Basic pKa: ┄ | CX LogP: 4.61 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.38 | Np Likeness Score: -0.21 |
| 1. (2013) Antiviral compounds, |
Source(1):
