2-(1-((3S,5R)-3,5-dimethylpiperazin-1-yl)pentyl)-3-(2-methoxyethyl)quinazolin-4(3H)-one

ID: ALA4856994

PubChem CID: 148713503

Max Phase: Preclinical

Molecular Formula: C22H34N4O2

Molecular Weight: 386.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(c1nc2ccccc2c(=O)n1CCOC)N1C[C@@H](C)N[C@@H](C)C1

Standard InChI:  InChI=1S/C22H34N4O2/c1-5-6-11-20(25-14-16(2)23-17(3)15-25)21-24-19-10-8-7-9-18(19)22(27)26(21)12-13-28-4/h7-10,16-17,20,23H,5-6,11-15H2,1-4H3/t16-,17+,20?

Standard InChI Key:  NXRBKYJAIZTOFD-XEWABKELSA-N

Molfile:  

 
     RDKit          2D

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   19.4289  -11.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1376  -11.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8465  -12.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8442  -13.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9789  -11.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2689  -12.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6843  -12.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2742  -10.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5790   -8.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9769  -12.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6876  -11.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3943  -11.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7047   -8.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1030  -11.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 26  1  1
 24 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856994

   ---

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: 386.54

Molecular Weight (Monoisotopic): 386.2682

AlogP: 2.96

#Rotatable Bonds: 8

Polar Surface Area: 59.39

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.39

CX LogP: 3.12

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -0.76

References

1. Fernández A, Díaz JL, García M, Rodríguez-Escrich S, Lorente A, Enrech R, Dordal A, Portillo-Salido E, Porras M, Fernández B, Reinoso RF, Vela JM, Almansa C..  (2021)  Piperazinyl Bicyclic Derivatives as Selective Ligands of the α2δ-1 Subunit of Voltage-Gated Calcium Channels.,  12  (11.0): [PMID:34795870] [10.1021/acsmedchemlett.1c00416]

Source

Source(1):

• Scientific Literature