| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878528
Max Phase: Preclinical
Molecular Formula: C23H21Cl2NO5
Molecular Weight: 462.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c(O)c(-c2ccc(Cl)c(Cl)c2)oc2c3c(ccc12)OCN(CC1CCOCC1)C3
Standard InChI: InChI=1S/C23H21Cl2NO5/c24-17-3-1-14(9-18(17)25)22-21(28)20(27)15-2-4-19-16(23(15)31-22)11-26(12-30-19)10-13-5-7-29-8-6-13/h1-4,9,13,28H,5-8,10-12H2
Standard InChI Key: FGEJJGOTEMPUAE-UHFFFAOYSA-N
Associated Targets(Human)
RPMI-8226 44974 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 462.33 | Molecular Weight (Monoisotopic): 461.0797 | AlogP: 5.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.60 | CX Basic pKa: 4.52 | CX LogP: 4.07 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -0.30 |
References
| 1. Hou Y, Kuang W, Min W, Liu Z, Zhang F, Yuan K, Wang X, Sun C, Cheng H, Wang L, Xiao Y, Pu S, Xin GZ, Yang P.. (2021) Design, Synthesis, and Biological Evaluation of Icaritin Derivatives as Novel Putative DEPTOR Inhibitors for Multiple Myeloma Treatment., 64 (20.0): [PMID:34644502] [10.1021/acs.jmedchem.1c00087] |
Source
Source(1):