| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4440346
Max Phase: Preclinical
Molecular Formula: C20H21Cl2NO2
Molecular Weight: 378.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)/C=C/c2ccc(N(CCCl)CCCl)cc2)c1
Standard InChI: InChI=1S/C20H21Cl2NO2/c1-25-19-4-2-3-17(15-19)20(24)10-7-16-5-8-18(9-6-16)23(13-11-21)14-12-22/h2-10,15H,11-14H2,1H3/b10-7+
Standard InChI Key: FDGNRFLWAKBGSV-JXMROGBWSA-N
Associated Targets(Human)
MCF7 126967 Activities
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-468 9477 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Chorioallantoic membrane 375 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 378.30 | Molecular Weight (Monoisotopic): 377.0949 | AlogP: 4.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.56 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.35 | Np Likeness Score: -0.54 |
References
| 1. Elkhalifa D, Siddique AB, Qusa M, Cyprian FS, El Sayed K, Alali F, Al Moustafa AE, Khalil A.. (2020) Design, synthesis, and validation of novel nitrogen-based chalcone analogs against triple negative breast cancer., 187 [PMID:31838326] [10.1016/j.ejmech.2019.111954] |
Source
Source(1):