ID: ALA4847725

Max Phase: Preclinical

Molecular Formula: C18H27N5O

Molecular Weight: 329.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC[C@H](c1nc2ccncc2c(=O)n1CC)N1CCN[C@H](C)C1

Standard InChI:  InChI=1S/C18H27N5O/c1-4-6-16(22-10-9-20-13(3)12-22)17-21-15-7-8-19-11-14(15)18(24)23(17)5-2/h7-8,11,13,16,20H,4-6,9-10,12H2,1-3H3/t13-,16-/m1/s1

Standard InChI Key:  RFQYUCNHWNYTNR-CZUORRHYSA-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: 329.45

Molecular Weight (Monoisotopic): 329.2216

AlogP: 1.95

#Rotatable Bonds: 5

Polar Surface Area: 63.05

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: 9.30

CX LogP: 1.44

CX LogD: -0.45

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: -0.81

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