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ID: ALA2402880
Max Phase: Preclinical
Molecular Formula: C22H15BrO2
Molecular Weight: 391.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(Br)cc2)C(c2ccccc2)Oc2ccccc21
Standard InChI: InChI=1S/C22H15BrO2/c23-17-12-10-15(11-13-17)14-19-21(24)18-8-4-5-9-20(18)25-22(19)16-6-2-1-3-7-16/h1-14,22H/b19-14-
Standard InChI Key: BOYUWRVHTCLLJC-RGEXLXHISA-N
Associated Targets(Human)
WM-115 141 Activities
HUVEC 11049 Activities
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NALM-6 592 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: 391.26 | Molecular Weight (Monoisotopic): 390.0255 | AlogP: 5.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.92 | CX LogD: 5.92 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: 0.03 |
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):