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

ID: ALA4476275

Chembl Id: CHEMBL4476275

PubChem CID: 155538348

Max Phase: Preclinical

Molecular Formula: C24H38N4

Molecular Weight: 382.60

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H38N4/c1-5-17-27(18-6-2)23(21-13-9-11-15-25-21)24(22-14-10-12-16-26-22)28(19-7-3)20-8-4/h9-16,23-24H,5-8,17-20H2,1-4H3/t23-,24-/m1/s1

Standard InChI Key:  DYLKNMRHGPNHNA-DNQXCXABSA-N

Alternative Forms

1. Parent:

   

   ALA4476275

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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: 382.60

Molecular Weight (Monoisotopic): 382.3096

AlogP: 5.50

#Rotatable Bonds: 13

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.84

CX LogP: 5.33

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -0.67

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