ID: ALA4849982

Max Phase: Preclinical

Molecular Formula: C20H29BrN4O

Molecular Weight: 421.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1CCC(NC)CC1

Standard InChI:  InChI=1S/C20H29BrN4O/c1-4-6-18(24-11-9-15(22-3)10-12-24)19-23-17-8-7-14(21)13-16(17)20(26)25(19)5-2/h7-8,13,15,18,22H,4-6,9-12H2,1-3H3

Standard InChI Key:  WAEGUHUSNCIBOV-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: 421.38

Molecular Weight (Monoisotopic): 420.1525

AlogP: 3.70

#Rotatable Bonds: 6

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: 10.28

CX LogP: 3.19

CX LogD: 0.46

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.12

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