ID: ALA4878042

Max Phase: Preclinical

Molecular Formula: C20H29BrN4O

Molecular Weight: 421.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(c1nc2c(Br)cccc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1

Standard InChI:  InChI=1S/C20H29BrN4O/c1-5-8-17(24-11-13(3)22-14(4)12-24)19-23-18-15(9-7-10-16(18)21)20(26)25(19)6-2/h7,9-10,13-14,17,22H,5-6,8,11-12H2,1-4H3/t13-,14+,17?

Standard InChI Key:  QIOZXBYIXUDFPK-VMZNBEPHSA-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: 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: 9.39

CX LogP: 3.85

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -0.69

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