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

ID: ALA4779539

PubChem CID: 155664263

Max Phase: Preclinical

Molecular Formula: C29H29N5O3

Molecular Weight: 495.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccn4)nc4ccccc34)CC1)O2

Standard InChI:  InChI=1S/C29H29N5O3/c1-28(2,3)34-18-25-26(32-34)24(35)17-29(37-25)11-14-33(15-12-29)27(36)20-16-23(22-10-6-7-13-30-22)31-21-9-5-4-8-19(20)21/h4-10,13,16,18H,11-12,14-15,17H2,1-3H3

Standard InChI Key:  DLHYZWIDCNHHOE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779539

   ---

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: 495.58

Molecular Weight (Monoisotopic): 495.2270

AlogP: 4.89

#Rotatable Bonds: 2

Polar Surface Area: 90.21

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.96

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.18

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