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

ID: ALA4780091

PubChem CID: 155664276

Max Phase: Preclinical

Molecular Formula: C28H34N6O3

Molecular Weight: 502.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(N4CCNCC4)nc4ccccc34)CC1)O2

Standard InChI:  InChI=1S/C28H34N6O3/c1-27(2,3)34-18-23-25(31-34)22(35)17-28(37-23)8-12-33(13-9-28)26(36)20-16-24(32-14-10-29-11-15-32)30-21-7-5-4-6-19(20)21/h4-7,16,18,29H,8-15,17H2,1-3H3

Standard InChI Key:  RXBBKCPPJFHIBS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4780091

   ---

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: 502.62

Molecular Weight (Monoisotopic): 502.2692

AlogP: 3.24

#Rotatable Bonds: 2

Polar Surface Area: 92.59

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.77

CX LogP: 2.54

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.58

Np Likeness Score: -1.22

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