| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA249962
Max Phase: Preclinical
Molecular Formula: C28H27N3O3
Molecular Weight: 453.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C28H27N3O3/c32-26(14-11-22-7-3-1-4-8-22)24-12-13-25-27(19-24)34-28(33)31(25)21-30-17-15-29(16-18-30)20-23-9-5-2-6-10-23/h1-14,19H,15-18,20-21H2/b14-11+
Standard InChI Key: BANMNJRWUOGDGS-SDNWHVSQSA-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: 453.54 | Molecular Weight (Monoisotopic): 453.2052 | AlogP: 4.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.55 | CX LogP: 4.81 | CX LogD: 4.43 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.02 |
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):