Ethyl 2-(3-(4-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl)acetate

ID: ALA4878260

PubChem CID: 164628567

Max Phase: Preclinical

Molecular Formula: C19H21F3N2O2

Molecular Weight: 366.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCCCC2

Standard InChI:  InChI=1S/C19H21F3N2O2/c1-2-26-17(25)12-24-16-7-5-3-4-6-15(16)18(23-24)13-8-10-14(11-9-13)19(20,21)22/h8-11H,2-7,12H2,1H3

Standard InChI Key:  WOERTJPEDOUEDS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.8736  -10.9632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.6613  -11.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4599  -11.5468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5129  -12.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2268  -11.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9408  -12.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6548  -11.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3687  -12.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6548  -10.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0827  -11.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8361  -12.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3877  -11.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9762  -10.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1692  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5261  -10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3466   -9.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5332   -9.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9955   -9.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1883   -9.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2058  -11.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5403  -12.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3594  -12.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8449  -11.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5055  -10.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6875  -10.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0011  -12.5170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
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 11 12  2  0
 12 13  1  0
 14 10  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 12 20  1  0
 23  2  1  0
  2 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878260

   ---

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: 366.38

Molecular Weight (Monoisotopic): 366.1555

AlogP: 4.40

#Rotatable Bonds: 4

Polar Surface Area: 44.12

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.68

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.46

References

1. Zhang H, Yu P, Lin H, Jin Z, Zhao S, Zhang Y, Xu Q, Jin H, Liu Z, Yang W, Zhang L..  (2021)  The Discovery of Novel ACA Derivatives as Specific TRPM2 Inhibitors that Reduce Ischemic Injury Both In Vitro and In Vivo.,  64  (7.0): [PMID:33784097] [10.1021/acs.jmedchem.0c02129]

Source

Source(1):

• Scientific Literature