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ID: ALA10026
Max Phase: Preclinical
Molecular Formula: C21H15NO2
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccncc2)C(c2ccccc2)Oc2ccccc21
Standard InChI: InChI=1S/C21H15NO2/c23-20-17-8-4-5-9-19(17)24-21(16-6-2-1-3-7-16)18(20)14-15-10-12-22-13-11-15/h1-14,21H/b18-14-
Standard InChI Key: YQBABXZFWNTIHJ-JXAWBTAJSA-N
Associated Targets(Human)
Cytochrome P450 19A1 6099 Activities
WM-115 141 Activities
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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
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Properties
| Molecular Weight: 313.36 | Molecular Weight (Monoisotopic): 313.1103 | AlogP: 4.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.00 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.02 |
References
| 1. Pouget C, Fagnere C, Basly JP, Habrioux G, Chulia AJ.. (2002) New aromatase inhibitors. Synthesis and inhibitory activity of pyridinyl-substituted flavanone derivatives., 12 (7): [PMID:11909717] [10.1016/s0960-894x(02)00072-0] |
| 2. 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] |
| 3. Saha T, Makar S, Swetha R, Gutti G, Singh SK.. (2019) Estrogen signaling: An emanating therapeutic target for breast cancer treatment., 177 [PMID:31129450] [10.1016/j.ejmech.2019.05.023] |
Source
Source(1):