ID: ALA3644925
Chembl Id: CHEMBL3644925
PubChem CID: 68318685
Max Phase: Preclinical
Molecular Formula: C37H49N5O6
Molecular Weight: 659.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1CN(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C37H49N5O6/c1-5-11-29(31(43)34(45)38-26-18-19-26)39-33(44)30-22-41(27-20-16-25(17-21-27)24-12-7-6-8-13-24)23-42(30)35(46)32(37(2,3)4)40-36(47)48-28-14-9-10-15-28/h6-8,12-13,16-17,20-21,26,28-30,32H,5,9-11,14-15,18-19,22-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,47)/t29-,30-,32+/m0/s1
Standard InChI Key: MUGMDPYSXARUCN-LHHUKBANSA-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: 659.83 | Molecular Weight (Monoisotopic): 659.3683 | AlogP: 4.54 | #Rotatable Bonds: 12 |
| Polar Surface Area: 137.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.17 | CX Basic pKa: ┄ | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.28 | Np Likeness Score: -0.36 |
| 1. (2013) Antiviral compounds, |
Source(1):
