ID: ALA5189274

Max Phase: Preclinical

Molecular Formula: C29H36N6O3

Molecular Weight: 516.65

Representations

Canonical SMILES:  COc1cc(Nc2nc(CNCC3CCN(C)CC3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC

Standard InChI:  InChI=1S/C29H36N6O3/c1-35-12-10-19(11-13-35)17-30-18-22-14-23-26(20-8-6-5-7-9-20)33-34-27(23)29(32-22)31-21-15-24(36-2)28(38-4)25(16-21)37-3/h5-9,14-16,19,30H,10-13,17-18H2,1-4H3,(H,31,32)(H,33,34)

Standard InChI Key:  BEEPNOPDXUGEBT-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: 516.65

Molecular Weight (Monoisotopic): 516.2849

AlogP: 4.83

#Rotatable Bonds: 10

Polar Surface Area: 96.56

Molecular Species: BASE

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: 9.52

CX LogP: 3.53

CX LogD: 0.54

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.83

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