[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-(1-piperidyl)methanone

ID: ALA4764493

PubChem CID: 146641802

Max Phase: Preclinical

Molecular Formula: C28H32N4O

Molecular Weight: 440.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1nn(-c2ccccc2)c2c1CC(N1CCc3ccccc3C1)CC2)N1CCCCC1

Standard InChI:  InChI=1S/C28H32N4O/c33-28(30-16-7-2-8-17-30)27-25-19-24(31-18-15-21-9-5-6-10-22(21)20-31)13-14-26(25)32(29-27)23-11-3-1-4-12-23/h1,3-6,9-12,24H,2,7-8,13-20H2

Standard InChI Key:  PCNLUAYPIKAKTI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764493

   ---

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: 440.59

Molecular Weight (Monoisotopic): 440.2576

AlogP: 4.41

#Rotatable Bonds: 3

Polar Surface Area: 41.37

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.54

CX LogP: 4.90

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.12

References

1. Kargbo RB..  (2021)  Sigma-1 and Sigma-2 Receptor Modulators as Potential Therapeutics for Alzheimer's Disease.,  12  (2): [PMID:33603961] [10.1021/acsmedchemlett.1c00002]

Source

Source(1):

• Scientific Literature