ID: ALA3644936
Chembl Id: CHEMBL3644936
PubChem CID: 68318687
Max Phase: Preclinical
Molecular Formula: C36H47N7O8S
Molecular Weight: 737.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(-c3ccccc3)nc(OC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C36H47N7O8S/c1-6-23-19-36(23,32(46)41-52(48,49)25-16-17-25)40-30(44)27-20-42(28-18-26(37-33(38-28)50-5)22-12-8-7-9-13-22)21-43(27)31(45)29(35(2,3)4)39-34(47)51-24-14-10-11-15-24/h6-9,12-13,18,23-25,27,29H,1,10-11,14-17,19-21H2,2-5H3,(H,39,47)(H,40,44)(H,41,46)/t23-,27+,29-,36-/m1/s1
Standard InChI Key: NAEJCVBATRVWRP-AQAOQVRPSA-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: 737.88 | Molecular Weight (Monoisotopic): 737.3207 | AlogP: 2.88 | #Rotatable Bonds: 12 |
| Polar Surface Area: 189.23 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.75 | CX Basic pKa: 5.07 | CX LogP: 3.00 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.27 | Np Likeness Score: -0.35 |
| 1. (2013) Antiviral compounds, |
Source(1):
