ID: ALA4860994

Max Phase: Preclinical

Molecular Formula: C20H27BrN4O

Molecular Weight: 419.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1CC2CCC(C1)N2

Standard InChI:  InChI=1S/C20H27BrN4O/c1-3-5-18(24-11-14-7-8-15(12-24)22-14)19-23-17-9-6-13(21)10-16(17)20(26)25(19)4-2/h6,9-10,14-15,18,22H,3-5,7-8,11-12H2,1-2H3

Standard InChI Key:  QXSSPZINBGXOFY-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: 419.37

Molecular Weight (Monoisotopic): 418.1368

AlogP: 3.46

#Rotatable Bonds: 5

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 3.54

CX LogD: 0.87

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -0.72

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