(5-(Benzylamino)-2-phenyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)(piperidin-1-yl)methanone

ID: ALA4548328

PubChem CID: 155554287

Max Phase: Preclinical

Molecular Formula: C26H30N4O

Molecular Weight: 414.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1c2c(nn1-c1ccccc1)CCC(NCc1ccccc1)C2)N1CCCCC1

Standard InChI:  InChI=1S/C26H30N4O/c31-26(29-16-8-3-9-17-29)25-23-18-21(27-19-20-10-4-1-5-11-20)14-15-24(23)28-30(25)22-12-6-2-7-13-22/h1-2,4-7,10-13,21,27H,3,8-9,14-19H2

Standard InChI Key:  ONFVSJZWPOBFCT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.7090  -17.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1059  -18.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3989  -19.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6905  -18.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6936  -17.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9861  -17.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548328

   ---

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: 414.55

Molecular Weight (Monoisotopic): 414.2420

AlogP: 4.15

#Rotatable Bonds: 5

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: 9.07

CX LogP: 4.12

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: -1.27

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