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5-(methoxy(2-(((1-(4-(trifluoromethoxy)phenyl)ethylidene)hydrazono)methyl)phenyl)methyl)-3-methylisoxazole ID: ALA2289395
PubChem CID: 76313079
Max Phase: Preclinical
Molecular Formula: C22H20F3N3O3
Molecular Weight: 431.41
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COC(c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C22H20F3N3O3/c1-14-12-20(31-28-14)21(29-3)19-7-5-4-6-17(19)13-26-27-15(2)16-8-10-18(11-9-16)30-22(23,24)25/h4-13,21H,1-3H3/b26-13+,27-15+
Standard InChI Key: DLYHTAVRRGJXTQ-VXEJUVPYSA-N
Molfile:
RDKit 2D
31 33 0 0 0 0 0 0 0 0999 V2000
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10.4192 -7.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4172 -8.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1314 -9.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8490 -8.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8475 -7.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5612 -7.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2764 -7.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5596 -6.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2733 -6.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3618 -8.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1701 -8.9584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5805 -8.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0248 -7.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4007 -8.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1385 -6.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4251 -6.3179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4269 -5.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7134 -5.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7152 -4.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9980 -5.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4291 -3.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4313 -3.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7173 -2.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9995 -3.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0008 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7181 -1.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4329 -1.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4337 -0.5446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.1470 -1.7828 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.1415 -0.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
11 12 1 0
8 11 1 0
12 13 2 0
13 14 1 0
14 8 2 0
13 15 1 0
1 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
20 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 20 1 0
24 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 431.41Molecular Weight (Monoisotopic): 431.1457AlogP: 5.46#Rotatable Bonds: 7Polar Surface Area: 69.21Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 0.39CX LogP: 4.79CX LogD: 4.79Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.37Np Likeness Score: -1.17
References 1. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M. (2000) Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles, 25 (3): [10.1584/jpestics.25.240 ]