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N-(3-Chloro-4-fluorophenyl)-5-isopropyl-N-methylisoxazole-3-carboxamide ID: ALA4095225
PubChem CID: 137655928
Max Phase: Preclinical
Molecular Formula: C14H14ClFN2O2
Molecular Weight: 296.73
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)c1cc(C(=O)N(C)c2ccc(F)c(Cl)c2)no1
Standard InChI: InChI=1S/C14H14ClFN2O2/c1-8(2)13-7-12(17-20-13)14(19)18(3)9-4-5-11(16)10(15)6-9/h4-8H,1-3H3
Standard InChI Key: XONDSJSVTVHCTI-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
9.8572 -9.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1444 -8.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4419 -9.2876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7291 -8.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7205 -8.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0086 -7.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3051 -8.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 -8.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0304 -9.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5918 -7.6908 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6169 -9.3308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.9528 -10.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7542 -10.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1539 -9.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5995 -8.9267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0959 -10.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1342 -8.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4521 -10.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6239 -11.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9096 -11.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
7 10 1 0
8 11 1 0
1 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 1 2 0
13 16 1 0
2 17 2 0
3 18 1 0
16 19 1 0
16 20 1 0
M END Associated Targets(Human) 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: 296.73Molecular Weight (Monoisotopic): 296.0728AlogP: 3.87#Rotatable Bonds: 3Polar Surface Area: 46.34Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.51CX LogD: 3.51Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.86Np Likeness Score: -2.28
References 1. Rietz A, Li H, Quist KM, Cherry JJ, Lorson CL, Burnett BG, Kern NL, Calder AN, Fritsche M, Lusic H, Boaler PJ, Choi S, Xing X, Glicksman MA, Cuny GD, Androphy EJ, Hodgetts KJ.. (2017) Discovery of a Small Molecule Probe That Post-Translationally Stabilizes the Survival Motor Neuron Protein for the Treatment of Spinal Muscular Atrophy., 60 (11): [PMID:28481536 ] [10.1021/acs.jmedchem.6b01885 ]