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

ID: ALA4777684

PubChem CID: 155664278

Max Phase: Preclinical

Molecular Formula: C29H36N6O3

Molecular Weight: 516.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)CC1

Standard InChI:  InChI=1S/C29H36N6O3/c1-28(2,3)35-19-24-26(31-35)23(36)18-29(38-24)9-11-34(12-10-29)27(37)21-17-25(33-15-13-32(4)14-16-33)30-22-8-6-5-7-20(21)22/h5-8,17,19H,9-16,18H2,1-4H3

Standard InChI Key:  SCARFQBDEFTXCL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777684

   ---

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: 516.65

Molecular Weight (Monoisotopic): 516.2849

AlogP: 3.58

#Rotatable Bonds: 2

Polar Surface Area: 83.80

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.58

CX LogP: 2.92

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.51

Np Likeness Score: -1.31

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