| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA249961
Max Phase: Preclinical
Molecular Formula: C28H27N3O4
Molecular Weight: 469.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(Cn2c(=O)oc3cc(C(=O)/C=C/c4ccccc4)ccc32)CC1
Standard InChI: InChI=1S/C28H27N3O4/c1-34-26-10-6-5-9-23(26)30-17-15-29(16-18-30)20-31-24-13-12-22(19-27(24)35-28(31)33)25(32)14-11-21-7-3-2-4-8-21/h2-14,19H,15-18,20H2,1H3/b14-11+
Standard InChI Key: WHMVFCRGXWVXNO-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 |
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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: 469.54 | Molecular Weight (Monoisotopic): 469.2002 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.04 | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: -1.12 |
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):