ID: ALA2286144
Max Phase: Preclinical
Molecular Formula: C22H24O3
Molecular Weight: 336.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCc1ccc(OC(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1
Standard InChI: InChI=1S/C22H24O3/c1-5-6-18-9-13-20(21(15-18)24-4)25-22(23)14-10-17-7-11-19(12-8-17)16(2)3/h5,7-16H,1,6H2,2-4H3/b14-10+
Standard InChI Key: UFNJDDDPUNEHBO-GXDHUFHOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 336.43 | Molecular Weight (Monoisotopic): 336.1725 | AlogP: 5.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.36 | CX LogD: 6.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.30 | Np Likeness Score: 0.24 |
| 1. ZHU J, ZHU H, KOBAMOTO N, YASUDA M, TAWATA S. (2000) Fungitoxic and Phytotoxic Activities of Cinnamic Acid Esters and Amides, 25 (3): [10.1584/jpestics.25.263] |
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