| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2358171
Max Phase: Preclinical
Molecular Formula: C20H28Cl2N2O4
Molecular Weight: 431.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1
Standard InChI: InChI=1S/C20H28Cl2N2O4/c1-2-23-20(26)8-15-4-6-18-19(28-15)12-27-11-14(25)10-24(18)9-13-3-5-16(21)17(22)7-13/h3,5,7,14-15,18-19,25H,2,4,6,8-12H2,1H3,(H,23,26)/t14-,15-,18-,19+/m1/s1
Standard InChI Key: YJLZEKXXFSNZLA-RGCFKVTRSA-N
Associated Targets(non-human)
BHK-21 725 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: 431.36 | Molecular Weight (Monoisotopic): 430.1426 | AlogP: 2.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 2.30 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -0.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):