ID: ALA3644937
Chembl Id: CHEMBL3644937
PubChem CID: 68318693
Max Phase: Preclinical
Molecular Formula: C35H52N8O8S
Molecular Weight: 744.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(N3CCCCC3)nc(OC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C35H52N8O8S/c1-6-22-19-35(22,31(46)40-52(48,49)24-14-15-24)39-29(44)25-20-42(27-18-26(36-32(37-27)50-5)41-16-10-7-11-17-41)21-43(25)30(45)28(34(2,3)4)38-33(47)51-23-12-8-9-13-23/h6,18,22-25,28H,1,7-17,19-21H2,2-5H3,(H,38,47)(H,39,44)(H,40,46)/t22-,25+,28-,35-/m1/s1
Standard InChI Key: RGYZNVVVFFPAAP-NBTABURQSA-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: 744.92 | Molecular Weight (Monoisotopic): 744.3629 | AlogP: 2.20 | #Rotatable Bonds: 12 |
| Polar Surface Area: 192.47 | Molecular Species: ACID | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.77 | CX Basic pKa: 7.27 | CX LogP: 1.81 | CX LogD: 2.76 |
| Aromatic Rings: 1 | Heavy Atoms: 52 | QED Weighted: 0.26 | Np Likeness Score: -0.36 |
| 1. (2013) Antiviral compounds, |
Source(1):
