ID: ALA4453132

Max Phase: Preclinical

Molecular Formula: C24H38N4O2

Molecular Weight: 414.59

Molecule Type: Unknown

Representations

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

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

Standard InChI Key:  IWGLAHBDYGRWRK-TUACAJSNSA-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: 414.59

Molecular Weight (Monoisotopic): 414.2995

AlogP: 3.71

#Rotatable Bonds: 14

Polar Surface Area: 61.72

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: 8.56

CX LogP: 3.25

CX LogD: 2.06

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -0.77

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