ID: ALA4877503

Max Phase: Preclinical

Molecular Formula: C19H28N4O2

Molecular Weight: 344.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(c1nc2ccccc2c(=O)n1CCOC)N1CCNCC1

Standard InChI:  InChI=1S/C19H28N4O2/c1-3-6-17(22-11-9-20-10-12-22)18-21-16-8-5-4-7-15(16)19(24)23(18)13-14-25-2/h4-5,7-8,17,20H,3,6,9-14H2,1-2H3

Standard InChI Key:  LMNVFTKFDZLWND-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: 344.46

Molecular Weight (Monoisotopic): 344.2212

AlogP: 1.79

#Rotatable Bonds: 7

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: 1.84

CX LogD: 0.04

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -1.20

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