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2'-(tert-butyl)-1-(2-morpholinoquinoline-4-carbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one ID: ALA4743517
PubChem CID: 162646626
Max Phase: Preclinical
Molecular Formula: C28H33N5O4
Molecular Weight: 503.60
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(N4CCOCC4)nc4ccccc34)CC1)O2
Standard InChI: InChI=1S/C28H33N5O4/c1-27(2,3)33-18-23-25(30-33)22(34)17-28(37-23)8-10-32(11-9-28)26(35)20-16-24(31-12-14-36-15-13-31)29-21-7-5-4-6-19(20)21/h4-7,16,18H,8-15,17H2,1-3H3
Standard InChI Key: OUPHUVOKIDKTSX-UHFFFAOYSA-N
Molfile:
RDKit 2D
37 42 0 0 0 0 0 0 0 0999 V2000
7.4042 -12.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4001 -11.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6943 -11.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7025 -12.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2341 -12.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2330 -13.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6478 -12.3987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9392 -11.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6507 -13.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9402 -13.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9387 -14.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6468 -14.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3581 -14.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3561 -13.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5253 -13.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8175 -13.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5254 -14.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8214 -12.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1177 -11.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4058 -13.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1140 -13.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6913 -10.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9921 -12.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9893 -11.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 -11.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -12.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 -12.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -12.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 -11.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 -12.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 -12.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9368 -11.1762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6433 -10.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2279 -10.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2254 -9.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9319 -9.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6408 -9.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
2 3 1 0
3 24 1 0
23 4 1 0
5 6 2 0
6 10 1 0
9 7 1 0
7 8 2 0
8 5 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 9 2 0
6 15 1 0
15 16 1 0
15 17 2 0
16 18 1 0
16 21 1 0
18 19 1 0
19 1 1 0
1 20 1 0
20 21 1 0
3 22 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 23 2 0
26 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
8 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
33 37 1 0
35 36 1 0
36 37 1 0
M END Associated Targets(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: 503.60Molecular Weight (Monoisotopic): 503.2533AlogP: 3.66#Rotatable Bonds: 2Polar Surface Area: 89.79Molecular Species: NEUTRALHBA: 8HBD: ┄#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 4.02CX LogP: 2.85CX LogD: 2.85Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.53Np Likeness Score: -1.40
References 1. Huang T,Wu X,Yan S,Liu T,Yin X. (2021) Synthesis and in vitro evaluation of novel spiroketopyrazoles as acetyl-CoA carboxylase inhibitors and potential antitumor agents., 212 [PMID:33276990 ] [10.1016/j.ejmech.2020.113036 ]