4-(5-(Phenethylamino)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-2H-indazol-2-yl)benzamide

ID: ALA4539118

PubChem CID: 155550094

Max Phase: Preclinical

Molecular Formula: C28H33N5O2

Molecular Weight: 471.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(-n2nc3c(c2C(=O)N2CCCCC2)CC(NCCc2ccccc2)CC3)cc1

Standard InChI:  InChI=1S/C28H33N5O2/c29-27(34)21-9-12-23(13-10-21)33-26(28(35)32-17-5-2-6-18-32)24-19-22(11-14-25(24)31-33)30-16-15-20-7-3-1-4-8-20/h1,3-4,7-10,12-13,22,30H,2,5-6,11,14-19H2,(H2,29,34)

Standard InChI Key:  OAPFEDKKCBUWMF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.9360  -27.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6454  -27.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6454  -25.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8306  -24.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2276  -25.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5206  -26.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.2854  -27.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2831  -26.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 33  1  0
 33 34  1  0
 33 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539118

   ---

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: 471.61

Molecular Weight (Monoisotopic): 471.2634

AlogP: 3.29

#Rotatable Bonds: 7

Polar Surface Area: 93.25

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.77

CX LogP: 3.26

CX LogD: 0.94

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -1.26

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