| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA400946
Max Phase: Preclinical
Molecular Formula: C22H22N2O3
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCCCC1
Standard InChI: InChI=1S/C22H22N2O3/c25-20(12-9-17-7-3-1-4-8-17)18-10-11-19-21(15-18)27-22(26)24(19)16-23-13-5-2-6-14-23/h1,3-4,7-12,15H,2,5-6,13-14,16H2/b12-9+
Standard InChI Key: NQKLQOKSOHDASB-FMIVXFBMSA-N
Associated Targets(Human)
BV-173 173 Activities
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 362.43 | Molecular Weight (Monoisotopic): 362.1630 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.24 | CX LogP: 4.09 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.03 |
References
| 1. Ivanova Y, Momekov G, Petrov O, Karaivanova M, Kalcheva V.. (2007) Cytotoxic Mannich bases of 6-(3-aryl-2-propenoyl)-2(3H)-benzoxazolones., 42 (11): [PMID:17459529] [10.1016/j.ejmech.2007.02.019] |
Source
Source(1):