ID: ALA4539540

Max Phase: Preclinical

Molecular Formula: C25H36N4O

Molecular Weight: 408.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCN(C[C@H](C)O)[C@H](c1ccccn1)[C@@H](c1ccccn1)N1C2CCCC1CC2

Standard InChI:  InChI=1S/C25H36N4O/c1-3-17-28(18-19(2)30)24(22-11-4-6-15-26-22)25(23-12-5-7-16-27-23)29-20-9-8-10-21(29)14-13-20/h4-7,11-12,15-16,19-21,24-25,30H,3,8-10,13-14,17-18H2,1-2H3/t19-,20?,21?,24+,25+/m0/s1

Standard InChI Key:  BEUSBOBPBOUZRP-CSGJRFERSA-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: 408.59

Molecular Weight (Monoisotopic): 408.2889

AlogP: 4.37

#Rotatable Bonds: 9

Polar Surface Area: 52.49

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.77

CX LogP: 3.79

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.70

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