ID: ALA3577778
Chembl Id: CHEMBL3577778
Cas Number: 75225-33-1
PubChem CID: 154407
Max Phase: Preclinical
Molecular Formula: C20H22O4
Molecular Weight: 326.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2O)c(OC)c1
Standard InChI: InChI=1S/C20H22O4/c1-5-7-14-9-10-16(17(11-14)22-3)24-19-13-15(8-6-2)12-18(23-4)20(19)21/h5-6,9-13,21H,1-2,7-8H2,3-4H3
Standard InChI Key: IHJFUBOOWFHEMB-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 326.39 | Molecular Weight (Monoisotopic): 326.1518 | AlogP: 4.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.99 | CX Basic pKa: ┄ | CX LogP: 5.05 | CX LogD: 5.04 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: 0.65 |
| 1. da Costa-Silva TA, Grecco SS, de Sousa FS, Lago JH, Martins EG, Terrazas CA, Varikuti S, Owens KL, Beverley SM, Satoskar AR, Tempone AG.. (2015) Immunomodulatory and Antileishmanial Activity of Phenylpropanoid Dimers Isolated from Nectandra leucantha., 78 (4): [PMID:25835647] [10.1021/np500809a] |
| 2. Ferreira DD, Sousa FS, Costa-Silva TA, Reimão JQ, Torrecilhas AC, Johns DM, Sear CE, Honorio KM, Lago JHG, Anderson EA, Tempone AG, Tempone AG.. (2019) Dehydrodieugenol B derivatives as antiparasitic agents: Synthesis and biological activity against Trypanosoma cruzi., 176 [PMID:31103897] [10.1016/j.ejmech.2019.05.001] |
| 3. de Sousa FS,Baldim JL,Azevedo RA,Figueiredo CR,Pieper P,Sear CE,Anderson EA,Lago JHG. (2020) Structure-activity relationship study of cytotoxic neolignan derivatives using multivariate analysis and computation-aided drug design., 30 (16): [PMID:32631547] [10.1016/j.bmcl.2020.127349] |
| 4. Bittencourt-Mernak MI, Pinheiro NM, da Silva RC, Ponci V, Banzato R, Pinheiro AJMCR, Olivo CR, Tibério IFLC, Lima Neto LG, Santana FPR, Lago JHG, Prado CM.. (2021) Effects of Eugenol and Dehydrodieugenol B from Nectandra leucantha against Lipopolysaccharide (LPS)-Induced Experimental Acute Lung Inflammation., 84 (8.0): [PMID:34264084] [10.1021/acs.jnatprod.1c00386] |
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