ID: ALA4864021

Max Phase: Preclinical

Molecular Formula: C16H22N4O2

Molecular Weight: 302.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCn1c(CN2CCNCC2)nc2ccccc2c1=O

Standard InChI:  InChI=1S/C16H22N4O2/c1-22-11-10-20-15(12-19-8-6-17-7-9-19)18-14-5-3-2-4-13(14)16(20)21/h2-5,17H,6-12H2,1H3

Standard InChI Key:  VSTALRNUOYRBFU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 302.38

Molecular Weight (Monoisotopic): 302.1743

AlogP: 0.45

#Rotatable Bonds: 5

Polar Surface Area: 59.39

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.21

CX LogP: 0.31

CX LogD: -1.50

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.71

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