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4'-(4-chlorophenyl)-3'-(4-fluorobenzoyl)-5'-isobutylspiro[indoline-3,2'-pyrrolidin]-2-one ID: ALA5290738
Max Phase: Preclinical
Molecular Formula: C28H26ClFN2O2
Molecular Weight: 476.98
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)CC1NC2(C(=O)Nc3ccccc32)C(C(=O)c2ccc(F)cc2)C1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C28H26ClFN2O2/c1-16(2)15-23-24(17-7-11-19(29)12-8-17)25(26(33)18-9-13-20(30)14-10-18)28(32-23)21-5-3-4-6-22(21)31-27(28)34/h3-14,16,23-25,32H,15H2,1-2H3,(H,31,34)
Standard InChI Key: CZTXMIBJIBUACS-UHFFFAOYSA-N
Molfile:
RDKit 2D
34 38 0 0 0 0 0 0 0 0999 V2000
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-0.0605 1.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 1.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 2.4979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 -0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4059 -1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4059 -1.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1173 -0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2502 0.5906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1173 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0296 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 -0.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2205 0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8634 1.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8634 0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2604 -1.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 -2.3328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 -2.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5389 -0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 -1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
1 6 2 0
5 7 1 0
8 2 1 0
9 8 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 12 2 0
19 9 1 0
19 20 1 0
20 21 1 0
21 8 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
19 26 1 0
26 27 2 0
28 26 1 0
29 28 1 0
30 29 1 0
31 30 2 0
32 31 1 0
33 32 2 0
34 33 1 0
34 19 1 0
29 34 2 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 476.98Molecular Weight (Monoisotopic): 476.1667AlogP: 5.93#Rotatable Bonds: 5Polar Surface Area: 58.20Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.51CX Basic pKa: 8.46CX LogP: 6.21CX LogD: 5.11Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.45Np Likeness Score: -0.34
References 1. Brandão P, Marques C, Burke AJ, Pineiro M.. (2021) The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules., 211 [PMID:33421712 ] [10.1016/j.ejmech.2020.113102 ]