N,N-Dimethyl-1-propyl-5-((4-(trifluoromethyl)phenethyl)amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

ID: ALA4540551

PubChem CID: 146597639

Max Phase: Preclinical

Molecular Formula: C22H29F3N4O

Molecular Weight: 422.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCn1nc(C(=O)N(C)C)c2c1CCC(NCCc1ccc(C(F)(F)F)cc1)C2

Standard InChI:  InChI=1S/C22H29F3N4O/c1-4-13-29-19-10-9-17(14-18(19)20(27-29)21(30)28(2)3)26-12-11-15-5-7-16(8-6-15)22(23,24)25/h5-8,17,26H,4,9-14H2,1-3H3

Standard InChI Key:  UAJVTCVZRHYCPX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.5476  -26.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0284  -25.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5453  -25.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8157  -24.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1092  -25.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1101  -26.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8235  -26.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271  -26.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4036  -26.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6947  -26.2163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4061  -27.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6912  -27.0251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540551

   ---

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: 422.50

Molecular Weight (Monoisotopic): 422.2293

AlogP: 3.70

#Rotatable Bonds: 7

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.81

CX LogP: 4.01

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.74

Np Likeness Score: -1.74

References

1. Iyamu ID, Lv W, Malik N, Mishra RK, Schiltz GE..  (2019)  Discovery of a novel class of potent and selective tetrahydroindazole-based sigma-1 receptor ligands.,  27  (9): [PMID:30904383] [10.1016/j.bmc.2019.03.030]

Source

Source(1):

• Scientific Literature