2'-(tert-butyl)-1-(2-methoxyquinoline-4-carbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one

ID: ALA4761180

PubChem CID: 155664273

Max Phase: Preclinical

Molecular Formula: C25H28N4O4

Molecular Weight: 448.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1

Standard InChI:  InChI=1S/C25H28N4O4/c1-24(2,3)29-15-20-22(27-29)19(30)14-25(33-20)9-11-28(12-10-25)23(31)17-13-21(32-4)26-18-8-6-5-7-16(17)18/h5-8,13,15H,9-12,14H2,1-4H3

Standard InChI Key:  QUDXZRCSJDRAQF-UHFFFAOYSA-N

Molfile:  

 
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761180

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 448.52

Molecular Weight (Monoisotopic): 448.2111

AlogP: 3.84

#Rotatable Bonds: 2

Polar Surface Area: 86.55

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.77

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -1.10

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]

Source

Source(1):

• Scientific Literature