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

ID: ALA4777434

PubChem CID: 155664265

Max Phase: Preclinical

Molecular Formula: C30H29ClN4O3

Molecular Weight: 529.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)CC1)O2

Standard InChI:  InChI=1S/C30H29ClN4O3/c1-29(2,3)35-18-26-27(33-35)25(36)17-30(38-26)12-14-34(15-13-30)28(37)21-16-24(20-9-4-6-10-22(20)31)32-23-11-7-5-8-19(21)23/h4-11,16,18H,12-15,17H2,1-3H3

Standard InChI Key:  KMMCVLSOZWRYOH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777434

   ---

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: 529.04

Molecular Weight (Monoisotopic): 528.1928

AlogP: 6.15

#Rotatable Bonds: 2

Polar Surface Area: 77.32

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.31

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.21

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