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

ID: ALA4874035

PubChem CID: 164628431

Max Phase: Preclinical

Molecular Formula: C21H32N4O2

Molecular Weight: 372.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(c1nc2ccccc2c(=O)n1CCCOC)N1C[C@@H](C)N[C@@H](C)C1

Standard InChI:  InChI=1S/C21H32N4O2/c1-5-19(24-13-15(2)22-16(3)14-24)20-23-18-10-7-6-9-17(18)21(26)25(20)11-8-12-27-4/h6-7,9-10,15-16,19,22H,5,8,11-14H2,1-4H3/t15-,16+,19?

Standard InChI Key:  PBCKVMDZSYFPKQ-MCPYQZEQSA-N

Molfile:  

 
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   37.4608  -11.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.7195  -11.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7365   -8.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.7192  -12.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4241  -12.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4874035

   ---

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: 372.51

Molecular Weight (Monoisotopic): 372.2525

AlogP: 2.57

#Rotatable Bonds: 7

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: 2.29

CX LogD: 0.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.81

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