ID: ALA4795542

Max Phase: Preclinical

Molecular Formula: C24H17ClN2O3S

Molecular Weight: 448.93

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H17ClN2O3S/c1-30-19-13-9-17(10-14-19)23(29)27-24-26-20(15-5-3-2-4-6-15)22(31-24)21(28)16-7-11-18(25)12-8-16/h2-14H,1H3,(H,26,27,29)

Standard InChI Key:  LCYONGDAANJLPY-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: 448.93

Molecular Weight (Monoisotopic): 448.0648

AlogP: 5.96

#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: 6.48

CX LogD: 6.48

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.48

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