(1S,2S)-N1,N2-diethyl-N1,N2-dipropyl-1,2-di(pyridin-2-yl)ethane-1,2-diamine

ID: ALA4437013

Chembl Id: CHEMBL4437013

PubChem CID: 155512369

Max Phase: Preclinical

Molecular Formula: C22H34N4

Molecular Weight: 354.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN(CC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CC)CCC

Standard InChI:  InChI=1S/C22H34N4/c1-5-17-25(7-3)21(19-13-9-11-15-23-19)22(26(8-4)18-6-2)20-14-10-12-16-24-20/h9-16,21-22H,5-8,17-18H2,1-4H3/t21-,22-/m1/s1

Standard InChI Key:  QEOUREZPAIWERV-FGZHOGPDSA-N

Alternative Forms

1. Parent:

   

   ALA4437013

   ---

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: 354.54

Molecular Weight (Monoisotopic): 354.2783

AlogP: 4.72

#Rotatable Bonds: 11

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: 8.53

CX LogP: 4.28

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -0.88

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