9-[(4-fluorophenyl)methylamino]-2-methyl-3,4,7,8,9,10-hexahydropyrazino[1,2-b]indazol-1-one

ID: ALA4745019

PubChem CID: 153601027

Max Phase: Preclinical

Molecular Formula: C18H21FN4O

Molecular Weight: 328.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCn2nc3c(c2C1=O)CC(NCc1ccc(F)cc1)CC3

Standard InChI:  InChI=1S/C18H21FN4O/c1-22-8-9-23-17(18(22)24)15-10-14(6-7-16(15)21-23)20-11-12-2-4-13(19)5-3-12/h2-5,14,20H,6-11H2,1H3

Standard InChI Key:  ZOWQRUDNKBCDRB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   13.4560   -8.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1652   -8.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714   -8.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5806   -8.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5814   -9.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2865  -10.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2843   -8.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9940   -8.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9983   -9.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7742   -9.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7673   -8.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2454   -9.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0483   -9.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3794   -8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9013   -7.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0921   -7.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6100   -7.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2335   -7.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4569   -7.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7485   -7.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0413   -7.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0470   -8.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7560   -8.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3315   -7.2180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  6  9  1  0
  8  7  1  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 11  8  2  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
  1 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  1  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745019

   ---

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: 328.39

Molecular Weight (Monoisotopic): 328.1699

AlogP: 1.75

#Rotatable Bonds: 3

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: 8.93

CX LogP: 1.58

CX LogD: 0.05

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.93

Np Likeness Score: -1.19

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