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

ID: ALA4777090

PubChem CID: 155664261

Max Phase: Preclinical

Molecular Formula: C32H35N5O3

Molecular Weight: 537.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1

Standard InChI:  InChI=1S/C32H35N5O3/c1-31(2,3)37-20-28-29(34-37)27(38)19-32(40-28)14-16-36(17-15-32)30(39)24-18-26(33-25-9-7-6-8-23(24)25)21-10-12-22(13-11-21)35(4)5/h6-13,18,20H,14-17,19H2,1-5H3

Standard InChI Key:  RFXZDAJIYKJWCO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777090

   ---

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: 537.66

Molecular Weight (Monoisotopic): 537.2740

AlogP: 5.56

#Rotatable Bonds: 3

Polar Surface Area: 80.56

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.28

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.34

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