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4-(4-Methoxyphenyl)-5-methyl-3-(4-nitrophenyl)isoxazole ID: ALA4557726
PubChem CID: 155554611
Max Phase: Preclinical
Molecular Formula: C17H14N2O4
Molecular Weight: 310.31
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2c(-c3ccc([N+](=O)[O-])cc3)noc2C)cc1
Standard InChI: InChI=1S/C17H14N2O4/c1-11-16(12-5-9-15(22-2)10-6-12)17(18-23-11)13-3-7-14(8-4-13)19(20)21/h3-10H,1-2H3
Standard InChI Key: FJDFHWJSDVFRJU-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
5.3315 -11.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3304 -11.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0384 -12.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7481 -11.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7453 -11.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0367 -10.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 -13.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1047 -13.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 -12.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 -12.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 -13.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5530 -11.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 -11.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1353 -11.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8434 -12.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 -11.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8416 -10.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 -13.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 -10.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 -11.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 -9.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4514 -10.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1607 -11.1052 0.0000 C 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
10 11 2 0
8 9 2 0
7 8 1 0
9 10 1 0
11 7 1 0
10 12 1 0
13 14 2 0
14 15 1 0
15 12 2 0
12 16 1 0
16 17 2 0
17 13 1 0
9 2 1 0
8 18 1 0
19 20 2 0
19 21 1 0
13 19 1 0
5 22 1 0
22 23 1 0
M CHG 2 19 1 21 -1
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 310.31Molecular Weight (Monoisotopic): 310.0954AlogP: 4.23#Rotatable Bonds: 4Polar Surface Area: 78.40Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.21CX LogP: 4.00CX LogD: 4.00Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.53Np Likeness Score: -1.17
References 1. Pati ML, Vitale P, Ferorelli S, Iaselli M, Miciaccia M, Boccarelli A, Di Mauro GD, Fortuna CG, Souza Domingos TF, Rodrigues Pereira da Silva LC, de Pádula M, Cabral LM, Sathler PC, Vacca A, Scilimati A, Perrone MG.. (2019) Translational impact of novel widely pharmacological characterized mofezolac-derived COX-1 inhibitors combined with bortezomib on human multiple myeloma cell lines viability., 164 [PMID:30590258 ] [10.1016/j.ejmech.2018.12.029 ]