ID: ALA5209222

Max Phase: Preclinical

Molecular Formula: C22H26ClN5O5

Molecular Weight: 475.93

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C22H26ClN5O5/c23-13-4-1-3-12(7-13)9-32-15-6-2-5-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h1,3-4,7,10-11,14-16,18-19,22,29-31H,2,5-6,8-9H2,(H,24,25,27)/t14-,15-,16-,18-,19-,22-/m1/s1

Standard InChI Key:  URGSAKZOGCLVFS-NKYRPOHVSA-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: 475.93

Molecular Weight (Monoisotopic): 475.1622

AlogP: 1.64

#Rotatable Bonds: 7

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: 1.46

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: 0.36

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