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ID: ALA2288399
Max Phase: Preclinical
Molecular Formula: C18H15FO4
Molecular Weight: 314.31
Molecule Type: Small molecule
Associated Items:
ID: ALA2288399
Max Phase: Preclinical
Molecular Formula: C18H15FO4
Molecular Weight: 314.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(c(OC)c1C)C(=O)/C(=C/c1ccc(F)cc1)O2
Standard InChI: InChI=1S/C18H15FO4/c1-10-13(21-2)9-14-16(18(10)22-3)17(20)15(23-14)8-11-4-6-12(19)7-5-11/h4-9H,1-3H3/b15-8-
Standard InChI Key: RXCAOOYCMVLCPD-NVNXTCNLSA-N
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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 |
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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: 314.31 | Molecular Weight (Monoisotopic): 314.0954 | AlogP: 3.77 | #Rotatable Bonds: 3 |
Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: 0.06 |
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(1):