ID: ALA4544938
Chembl Id: CHEMBL4544938
PubChem CID: 90645639
Max Phase: Preclinical
Molecular Formula: C23H26N2O6
Molecular Weight: 426.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
Standard InChI: InChI=1S/C23H26N2O6/c1-30-20-14-16(4-8-18(20)26)6-10-22(28)24-12-3-13-25-23(29)11-7-17-5-9-19(27)21(15-17)31-2/h4-11,14-15,26-27H,3,12-13H2,1-2H3,(H,24,28)(H,25,29)/b10-6+,11-7+
Standard InChI Key: NAFKKKRRQQLUKR-JMQWPVDRSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 426.47 | Molecular Weight (Monoisotopic): 426.1791 | AlogP: 2.46 | #Rotatable Bonds: 10 |
| Polar Surface Area: 117.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.59 | CX Basic pKa: | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: 0.15 |
| 1. Ha JH, Park SN.. (2018) Dimeric cinnamoylamide analogues for regulation of tyrosinase activity in melanoma cells: A role of diamide-link chain length., 26 (23-24): [PMID:30446440] [10.1016/j.bmc.2018.10.036] |
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