(1-Benzyl-5-((4-fluorobenzyl)amino)-4,5,6,7-tetrahydro-1H-indazol-3-yl)(piperidin-1-yl)methanone

ID: ALA4475785

PubChem CID: 146641787

Max Phase: Preclinical

Molecular Formula: C27H31FN4O

Molecular Weight: 446.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1nn(Cc2ccccc2)c2c1CC(NCc1ccc(F)cc1)CC2)N1CCCCC1

Standard InChI:  InChI=1S/C27H31FN4O/c28-22-11-9-20(10-12-22)18-29-23-13-14-25-24(17-23)26(27(33)31-15-5-2-6-16-31)30-32(25)19-21-7-3-1-4-8-21/h1,3-4,7-12,23,29H,2,5-6,13-19H2

Standard InChI Key:  LCDYHWCYRPGIBD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   38.6133  -11.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1922   -9.7302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475785

   ---

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: 446.57

Molecular Weight (Monoisotopic): 446.2482

AlogP: 4.34

#Rotatable Bonds: 6

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: 8.95

CX LogP: 4.68

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.75

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