| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2144707
Max Phase: Preclinical
Molecular Formula: C28H30F3N3O5
Molecular Weight: 431.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)[C@H]2[C@@H](c3ccccc3)N[C@]3(CCCN(Cc4ccc(C)cc4)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C26H29N3O3.C2HF3O2/c1-3-29-23(30)20-21(24(29)31)26(27-22(20)19-8-5-4-6-9-19)14-7-15-28(25(26)32)16-18-12-10-17(2)11-13-18;3-2(4,5)1(6)7/h4-6,8-13,20-22,27H,3,7,14-16H2,1-2H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
Standard InChI Key: RYWOTZCGRNJELE-PLRPEPICSA-N
Associated Targets(non-human)
Aberrant vpr protein 14595 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 431.54 | Molecular Weight (Monoisotopic): 431.2209 | AlogP: 2.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.23 | CX LogP: 2.79 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.76 | Np Likeness Score: -0.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):