ID: ALA4797181

Max Phase: Preclinical

Molecular Formula: C25H20N2O3S

Molecular Weight: 428.51

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H20N2O3S/c1-16-8-10-18(11-9-16)22(28)23-21(17-6-4-3-5-7-17)26-25(31-23)27-24(29)19-12-14-20(30-2)15-13-19/h3-15H,1-2H3,(H,26,27,29)

Standard InChI Key:  QWYBNZBBHWLLPB-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: 428.51

Molecular Weight (Monoisotopic): 428.1195

AlogP: 5.61

#Rotatable Bonds: 6

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.30

CX Basic pKa:

CX LogP: 6.39

CX LogD: 6.39

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.40

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