| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA399780
Max Phase: Preclinical
Molecular Formula: C22H22N2O4S
Molecular Weight: 410.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc3c(c2)oc(=O)n3CN2CCSCC2)cc1
Standard InChI: InChI=1S/C22H22N2O4S/c1-27-18-6-2-16(3-7-18)4-9-20(25)17-5-8-19-21(14-17)28-22(26)24(19)15-23-10-12-29-13-11-23/h2-9,14H,10-13,15H2,1H3/b9-4+
Standard InChI Key: ZGWVWOPCMJVTJT-RUDMXATFSA-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 |
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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: 410.50 | Molecular Weight (Monoisotopic): 410.1300 | AlogP: 3.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.31 | CX LogP: 3.45 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.17 |
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):