(R)-3-Isopropyl-N-((1-(4-(trifluoromethyl)phenethyl)pyrrolidin-3-yl)methyl)isoxazole-5-carboxamide

ID: ALA4467412

PubChem CID: 153635975

Max Phase: Preclinical

Molecular Formula: C21H26F3N3O2

Molecular Weight: 409.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(C(=O)NC[C@H]2CCN(CCc3ccc(C(F)(F)F)cc3)C2)on1

Standard InChI:  InChI=1S/C21H26F3N3O2/c1-14(2)18-11-19(29-26-18)20(28)25-12-16-8-10-27(13-16)9-7-15-3-5-17(6-4-15)21(22,23)24/h3-6,11,14,16H,7-10,12-13H2,1-2H3,(H,25,28)/t16-/m1/s1

Standard InChI Key:  LTWGACDJHKRMQA-MRXNPFEDSA-N

Molfile:  

 
     RDKit          2D

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    4.9650   -7.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -7.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055   -7.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -8.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3961   -8.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606   -7.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8189  -11.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9245  -12.4972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -9.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0574   -9.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051   -8.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1974   -8.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4177   -9.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7491   -9.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989   -8.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4467412

   ---

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: 409.45

Molecular Weight (Monoisotopic): 409.1977

AlogP: 4.11

#Rotatable Bonds: 7

Polar Surface Area: 58.37

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.45

CX Basic pKa: 9.03

CX LogP: 3.68

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -1.71

References

1. Son WS, Jeong KS, Lim SM, Pae AN..  (2019)  Structural hybridization of pyrrolidine-based T-type calcium channel inhibitors and exploration of their analgesic effects in a neuropathic pain model.,  29  (10): [PMID:30928197] [10.1016/j.bmcl.2019.03.026]

Source

Source(1):

• Scientific Literature