5-(4-Fluorobenzamido)-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

ID: ALA4529866

PubChem CID: 146597666

Max Phase: Preclinical

Molecular Formula: C20H25FN4O2

Molecular Weight: 372.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCn1nc(C(=O)N(C)C)c2c1CCC(NC(=O)c1ccc(F)cc1)C2

Standard InChI:  InChI=1S/C20H25FN4O2/c1-4-11-25-17-10-9-15(12-16(17)18(23-25)20(27)24(2)3)22-19(26)13-5-7-14(21)8-6-13/h5-8,15H,4,9-12H2,1-3H3,(H,22,26)

Standard InChI Key:  VYXYWEODDXYKMZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   41.3920  -17.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3920  -18.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1014  -18.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1014  -16.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5858  -18.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.0666  -17.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.5834  -17.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8067  -17.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8081  -18.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8387  -16.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6418  -16.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2920  -15.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8937  -15.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1891  -16.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8388  -19.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2923  -19.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5453  -20.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6836  -16.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9766  -17.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2682  -16.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2713  -16.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5637  -15.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8557  -16.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8597  -16.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5679  -17.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1468  -15.6321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.9779  -18.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  9  1  0
  8  4  1  0
  8  9  2  0
  6  7  2  0
  5  6  1  0
  7  8  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
 18 19  1  0
 19 20  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
 23 26  1  0
 19 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4529866

   ---

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: 372.44

Molecular Weight (Monoisotopic): 372.1962

AlogP: 2.42

#Rotatable Bonds: 5

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.01

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.88

Np Likeness Score: -2.05

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