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DIHYDROCHALCONE
ID: ALA490143
Max Phase: Preclinical
Molecular Formula: C15H14O2
Molecular Weight: 226.28
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Dihydrochalcone
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(CCc1ccccc1)c1ccccc1O
Standard InChI: InChI=1S/C15H14O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
Standard InChI Key: JCPGMXJLFWGRMZ-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 28 member 3 29 Activities
Associated Targets(non-human)
Dermatophagoides pteronyssinus 58 Activities
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Trypanosoma cruzi 99888 Activities
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L929 3802 Activities
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Molecule Features
| Natural Product: Yes | 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: 226.28 | Molecular Weight (Monoisotopic): 226.0994 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.13 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.15 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: 0.16 |
References
| 1. Mancini SD, Edwards JM.. (1979) Cytotoxic principles from the sap of Kalmia latifolia., 42 (5): [PMID:521818] [10.1021/np50005a008] |
| 2. Mancini SD, Edwards JM.. (1979) Cytotoxic principles from the sap of Kalmia latifolia., 42 (5): [PMID:521818] [10.1021/np50005a008] |
| 3. Gleye C, Lewin G, Laurens A, Jullian JC, Loiseau P, Bories C, Hocquemiller R.. (2003) Acaricidal activity of tonka bean extracts. Synthesis and structure-activity relationships of bioactive derivatives., 66 (5): [PMID:12762809] [10.1021/np020563j] |
| 4. Gupte A, Buolamwini JK.. (2009) Synthesis and biological evaluation of phloridzin analogs as human concentrative nucleoside transporter 3 (hCNT3) inhibitors., 19 (3): [PMID:19097778] [10.1016/j.bmcl.2008.11.112] |
| 5. Gomes KS, da Costa-Silva TA, Oliveira IH, Aguilar AM, Oliveira-Silva D, Uemi M, Silva WA, Melo LR, Andrade CKZ, Tempone AG, Tempone AG, Baldim JL, Lago JHG.. (2019) Structure-activity relationship study of antitrypanosomal chalcone derivatives using multivariate analysis., 29 (12): [PMID:31000155] [10.1016/j.bmcl.2019.04.020] |
Source
Source(1):