(1S,2S)-1,2-di(piperidin-1-yl)-1,2-di(pyridin-2-yl)ethane

ID: ALA4438854

Chembl Id: CHEMBL4438854

PubChem CID: 155513551

Max Phase: Preclinical

Molecular Formula: C22H30N4

Molecular Weight: 350.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc([C@H]([C@@H](c2ccccn2)N2CCCCC2)N2CCCCC2)nc1

Standard InChI:  InChI=1S/C22H30N4/c1-7-15-25(16-8-1)21(19-11-3-5-13-23-19)22(20-12-4-6-14-24-20)26-17-9-2-10-18-26/h3-6,11-14,21-22H,1-2,7-10,15-18H2/t21-,22-/m1/s1

Standard InChI Key:  QLTBRUVLRLFPSE-FGZHOGPDSA-N

Alternative Forms

1. Parent:

   

   ALA4438854

   ---

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

Calculated Properties

Molecular Weight: 350.51

Molecular Weight (Monoisotopic): 350.2470

AlogP: 4.23

#Rotatable Bonds: 5

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.55

CX LogP: 3.51

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -0.84

References

1. Kajanus J, Antonsson T, Carlsson L, Jurva U, Pettersen A, Sundell J, Inghardt T..  (2019)  Potassium channel blocking 1,2-bis(aryl)ethane-1,2-diamines active as antiarrhythmic agents.,  29  (10): [PMID:30879840] [10.1016/j.bmcl.2019.03.006]

Source

Source(1):

• Scientific Literature