tert-butyl 4-(3-(4-fluorophenyl)-7-hydroxy-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

ID: ALA4454499

PubChem CID: 121277211

Max Phase: Preclinical

Molecular Formula: C23H27FN4O3

Molecular Weight: 426.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn2c(O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C23H27FN4O3/c1-14-20(16-5-7-17(24)8-6-16)21-25-18(13-19(29)28(21)26-14)15-9-11-27(12-10-15)22(30)31-23(2,3)4/h5-8,13,15,29H,9-12H2,1-4H3

Standard InChI Key:  GGHNXVGKDAGOKZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.0430   -6.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4536   -5.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4581   -6.4803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2333   -6.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7080   -6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2261   -5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7487   -7.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9706   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9214   -5.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6308   -5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2137   -4.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2143   -3.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5056   -4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7982   -4.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2178   -2.2995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7989   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0862   -3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4454499

   ---

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: 426.49

Molecular Weight (Monoisotopic): 426.2067

AlogP: 4.66

#Rotatable Bonds: 2

Polar Surface Area: 79.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.83

CX Basic pKa: 1.62

CX LogP: 3.88

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.57

References

1. Sharma S, Hopkins CR..  (2019)  Review of Transient Receptor Potential Canonical (TRPC5) Channel Modulators and Diseases.,  62  (17): [PMID:30943030] [10.1021/acs.jmedchem.8b01954]

Source

Source(1):

• Scientific Literature