ID: ALA5203632

Max Phase: Preclinical

Molecular Formula: C23H27BrN6O5

Molecular Weight: 547.41

Representations

Canonical SMILES:  CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C23H27BrN6O5/c1-2-25-22(33)19-17(31)18(32)23(35-19)30-11-28-16-20(26-10-27-21(16)30)29-14-7-4-8-15(14)34-13-6-3-5-12(24)9-13/h3,5-6,9-11,14-15,17-19,23,31-32H,2,4,7-8H2,1H3,(H,25,33)(H,26,27,29)/t14-,15-,17+,18-,19+,23-/m1/s1

Standard InChI Key:  LVIKZWXKFIGZQJ-SLHDEKGNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 547.41

Molecular Weight (Monoisotopic): 546.1226

AlogP: 1.76

#Rotatable Bonds: 7

Polar Surface Area: 143.65

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.39

CX Basic pKa: 4.68

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: 0.02

References

1. Preti B, Suchankova A, Deganutti G, Leuenberger M, Barkan K, Manulak I, Huang X, Carvalho S, Ladds G, Lochner M..  (2022)  Discovery and Structure-Activity Relationship Studies of Novel Adenosine A₁ Receptor-Selective Agonists.,  65  (21.0): [PMID:36270633] [10.1021/acs.jmedchem.2c01414]

Source

Source(1):

• Scientific Literature