ID: ALA5205907

Max Phase: Preclinical

Molecular Formula: C21H24ClN5O5

Molecular Weight: 461.91

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C21H24ClN5O5/c22-11-3-1-4-12(7-11)31-14-6-2-5-13(14)26-19-16-20(24-9-23-19)27(10-25-16)21-18(30)17(29)15(8-28)32-21/h1,3-4,7,9-10,13-15,17-18,21,28-30H,2,5-6,8H2,(H,23,24,26)/t13-,14-,15-,17-,18-,21-/m1/s1

Standard InChI Key:  UFEKBPHSPFQBDC-CPIJZORTSA-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: 461.91

Molecular Weight (Monoisotopic): 461.1466

AlogP: 1.50

#Rotatable Bonds: 6

Polar Surface Area: 134.78

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 4.68

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: 0.37

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