ID: ALA4796077

Max Phase: Preclinical

Molecular Formula: C22H16N2O3S

Molecular Weight: 388.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H16N2O3S/c1-14-9-11-16(12-10-14)19(25)20-18(15-6-3-2-4-7-15)23-22(28-20)24-21(26)17-8-5-13-27-17/h2-13H,1H3,(H,23,24,26)

Standard InChI Key:  NSGJWVVFFNBRGB-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: 388.45

Molecular Weight (Monoisotopic): 388.0882

AlogP: 5.19

#Rotatable Bonds: 5

Polar Surface Area: 72.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.90

CX Basic pKa:

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.79

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]

Source

Source(1):

• Scientific Literature