ID: ALA4862043

Max Phase: Preclinical

Molecular Formula: C19H27BrN4O

Molecular Weight: 407.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@H](C)C1

Standard InChI:  InChI=1S/C19H27BrN4O/c1-4-6-17(23-10-9-21-13(3)12-23)18-22-16-8-7-14(20)11-15(16)19(25)24(18)5-2/h7-8,11,13,17,21H,4-6,9-10,12H2,1-3H3/t13-,17+/m1/s1

Standard InChI Key:  CCSYRVYORQUIJU-DYVFJYSZSA-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: 407.36

Molecular Weight (Monoisotopic): 406.1368

AlogP: 3.31

#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: 9.30

CX LogP: 3.43

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -0.91

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