| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2402873
Max Phase: Preclinical
Molecular Formula: C22H16O3
Molecular Weight: 328.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C\c2ccccc2)C(c2ccccc2)Oc2ccc(O)cc21
Standard InChI: InChI=1S/C22H16O3/c23-17-11-12-20-18(14-17)21(24)19(13-15-7-3-1-4-8-15)22(25-20)16-9-5-2-6-10-16/h1-14,22-23H/b19-13+
Standard InChI Key: YALFFTTYNFBYQD-CPNJWEJPSA-N
Associated Targets(Human)
NALM-6 592 Activities
WM-115 141 Activities
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HL-60 67320 Activities
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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: 328.37 | Molecular Weight (Monoisotopic): 328.1099 | AlogP: 4.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.32 | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 0.52 |
References
| 1. Kupcewicz B, Balcerowska-Czerniak G, Małecka M, Paneth P, Krajewska U, Rozalski M.. (2013) Structure-cytotoxic activity relationship of 3-arylideneflavanone and chromanone (E,Z isomers) and 3-arylflavones., 23 (14): [PMID:23756061] [10.1016/j.bmcl.2013.05.044] |
Source
Source(1):