ID: ALA5189470

Max Phase: Preclinical

Molecular Formula: C28H28N6O3

Molecular Weight: 496.57

Representations

Canonical SMILES:  COc1cc(Nc2nc(CNCc3cccnc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H28N6O3/c1-35-23-13-20(14-24(36-2)27(23)37-3)31-28-26-22(25(33-34-26)19-9-5-4-6-10-19)12-21(32-28)17-30-16-18-8-7-11-29-15-18/h4-15,30H,16-17H2,1-3H3,(H,31,32)(H,33,34)

Standard InChI Key:  KETNTKCUALKWED-UHFFFAOYSA-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: 496.57

Molecular Weight (Monoisotopic): 496.2223

AlogP: 5.08

#Rotatable Bonds: 10

Polar Surface Area: 106.21

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.43

CX Basic pKa: 7.44

CX LogP: 3.82

CX LogD: 3.50

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -1.04

References

1. Stampelou M, Suchankova A, Tzortzini E, Dhingra L, Barkan K, Lougiakis N, Marakos P, Pouli N, Ladds G, Kolocouris A..  (2022)  Dual A1/A3 Adenosine Receptor Antagonists: Binding Kinetics and Structure-Activity Relationship Studies Using Mutagenesis and Alchemical Binding Free Energy Calculations.,  65  (19.0): [PMID:36173355] [10.1021/acs.jmedchem.2c01123]

Source

Source(1):

• Scientific Literature