tert-butyl 6-(5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)-1H-pyrazol-1-yl)hexanoate

ID: ALA4514216

PubChem CID: 155539198

Max Phase: Preclinical

Molecular Formula: C26H37ClN4O3

Molecular Weight: 489.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)NN2CCCCC2)nn(CCCCCC(=O)OC(C)(C)C)c1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C26H37ClN4O3/c1-19-23(25(33)29-30-16-8-6-9-17-30)28-31(24(19)20-12-14-21(27)15-13-20)18-10-5-7-11-22(32)34-26(2,3)4/h12-15H,5-11,16-18H2,1-4H3,(H,29,33)

Standard InChI Key:  BZTPJRIXRZNDEV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.3544   -3.7277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000   -2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2162   -1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8135   -5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216   -5.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289   -5.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9370   -5.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -6.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9377   -4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6458   -3.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2303   -3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301   -3.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
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 31 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514216

   ---

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: 489.06

Molecular Weight (Monoisotopic): 488.2554

AlogP: 5.54

#Rotatable Bonds: 9

Polar Surface Area: 76.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.31

CX Basic pKa: 1.58

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.08

References

1. Grant PS, Kahlcke N, Govindpani K, Hunter M, MacDonald C, Brimble MA, Glass M, Furkert DP..  (2019)  Divalent cannabinoid-1 receptor ligands: A linker attachment point survey of SR141716A for development of high-affinity CB1R molecular probes.,  29  (21): [PMID:31564385] [10.1016/j.bmcl.2019.126644]

Source

Source(1):

• Scientific Literature