(S)-3-(((1S,2S)-2-(dipropylamino)-1,2-di(pyridin-2-yl)ethyl)(propyl)amino)propane-1,2-diol

ID: ALA4475999

Chembl Id: CHEMBL4475999

PubChem CID: 155538033

Max Phase: Preclinical

Molecular Formula: C24H38N4O2

Molecular Weight: 414.59

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H38N4O2/c1-4-15-27(16-5-2)23(21-11-7-9-13-25-21)24(22-12-8-10-14-26-22)28(17-6-3)18-20(30)19-29/h7-14,20,23-24,29-30H,4-6,15-19H2,1-3H3/t20-,23+,24+/m0/s1

Standard InChI Key:  ARIVZVAHCXZRND-TUACAJSNSA-N

Alternative Forms

1. Parent:

   

   ALA4475999

   ---

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: 414.59

Molecular Weight (Monoisotopic): 414.2995

AlogP: 3.45

#Rotatable Bonds: 14

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 14.00

CX Basic pKa: 8.59

CX LogP: 3.13

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.53

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