ID: ALA4790122

Max Phase: Preclinical

Molecular Formula: C25H20N2O4S

Molecular Weight: 444.51

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(OC)cc3)s2)cc1

Standard InChI:  InChI=1S/C25H20N2O4S/c1-30-19-12-8-17(9-13-19)22(28)23-21(16-6-4-3-5-7-16)26-25(32-23)27-24(29)18-10-14-20(31-2)15-11-18/h3-15H,1-2H3,(H,26,27,29)

Standard InChI Key:  NBWJYVUYQITPIR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 444.51

Molecular Weight (Monoisotopic): 444.1144

AlogP: 5.31

#Rotatable Bonds: 7

Polar Surface Area: 77.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.30

CX Basic pKa:

CX LogP: 5.72

CX LogD: 5.72

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.23

References

1. Abdelrahman A,Yerande SG,Namasivayam V,Klapschinski TA,Alnouri MW,El-Tayeb A,Müller CE.  (2020)  Substituted 4-phenylthiazoles: Development of potent and selective A, A and dual A/A adenosine receptor antagonists.,  186  [PMID:31780082] [10.1016/j.ejmech.2019.111879]

2. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V..  (2022)  Adenosine receptor antagonists: Recent advances and therapeutic perspective.,  227  [PMID:34695776] [10.1016/j.ejmech.2021.113907]

Source

Source(1):

• Scientific Literature