ID: ALA5201013

Max Phase: Preclinical

Molecular Formula: C22H27N5O6

Molecular Weight: 457.49

Representations

Canonical SMILES:  COc1cccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1

Standard InChI:  InChI=1S/C22H27N5O6/c1-31-12-4-2-5-13(8-12)32-15-7-3-6-14(15)26-20-17-21(24-10-23-20)27(11-25-17)22-19(30)18(29)16(9-28)33-22/h2,4-5,8,10-11,14-16,18-19,22,28-30H,3,6-7,9H2,1H3,(H,23,24,26)/t14-,15-,16-,18-,19-,22-/m1/s1

Standard InChI Key:  BXIXAVMJHWVWHC-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: 457.49

Molecular Weight (Monoisotopic): 457.1961

AlogP: 0.86

#Rotatable Bonds: 7

Polar Surface Area: 144.01

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.45

CX Basic pKa: 4.68

CX LogP: 0.67

CX LogD: 0.67

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: 0.61

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