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ID: ALA2288400
Max Phase: Preclinical
Molecular Formula: C25H22O5
Molecular Weight: 402.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1C)C(=O)/C(=C/c1ccc(OCc3ccccc3)cc1)O2
Standard InChI: InChI=1S/C25H22O5/c1-16-20(27-2)14-21-23(25(16)28-3)24(26)22(30-21)13-17-9-11-19(12-10-17)29-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3/b22-13-
Standard InChI Key: RZHLYKBMATYUAT-XKZIYDEJSA-N
Associated Targets(non-human)
Brassica rapa subsp. oleifera 1696 Activities
Echinochloa crus-galli 3685 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 402.45 | Molecular Weight (Monoisotopic): 402.1467 | AlogP: 5.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: 0.09 |
References
| 1. Zhang M, Xu XH, Cui Y, Xie LG, Kong CH.. (2012) Synthesis and herbicidal potential of substituted aurones., 68 (11): [PMID:22718431] [10.1002/ps.3339] |
Source
Source(1):