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rac-5-(2-(4-(trifluoromethyl)phenyl)hydrazinyl)pyrrolidin-2-one ID: ALA4648192
PubChem CID: 156021614
Max Phase: Preclinical
Molecular Formula: C11H12F3N3O
Molecular Weight: 259.23
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C1CCC(NNc2ccc(C(F)(F)F)cc2)N1
Standard InChI: InChI=1S/C11H12F3N3O/c12-11(13,14)7-1-3-8(4-2-7)16-17-9-5-6-10(18)15-9/h1-4,9,16-17H,5-6H2,(H,15,18)
Standard InChI Key: CBCLVCDEABPSEN-UHFFFAOYSA-N
Molfile:
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
22.0831 -1.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2585 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9968 -1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6624 -2.4540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.3327 -1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2110 -2.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1159 -2.2326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7326 -1.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.5158 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6801 -2.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4624 -3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0800 -2.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9059 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1237 -1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8636 -2.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0312 -3.5237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
27.4754 -2.1696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
27.6572 -2.9299 0.0000 F 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 1 0
5 1 1 0
3 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
12 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
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: 259.23Molecular Weight (Monoisotopic): 259.0932AlogP: 1.86#Rotatable Bonds: 3Polar Surface Area: 53.16Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.71CX Basic pKa: 4.37CX LogP: 1.81CX LogD: 1.81Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.73Np Likeness Score: -0.75
References 1. Dascalu AE, Ghinet A, Lipka E, Furman C, Rigo B, Fayeulle A, Billamboz M.. (2020) Design, synthesis and evaluation of hydrazine and acyl hydrazone derivatives of 5-pyrrolidin-2-one as antifungal agents., 30 (13): [PMID:32386979 ] [10.1016/j.bmcl.2020.127220 ]