ID: ALA4780555

Max Phase: Preclinical

Molecular Formula: C24H16F2N2O3S

Molecular Weight: 450.47

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(F)cc3F)s2)cc1

Standard InChI:  InChI=1S/C24H16F2N2O3S/c1-31-17-10-7-15(8-11-17)23(30)28-24-27-20(14-5-3-2-4-6-14)22(32-24)21(29)18-12-9-16(25)13-19(18)26/h2-13H,1H3,(H,27,28,30)

Standard InChI Key:  ZYPBPRUPMVUKSS-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: 450.47

Molecular Weight (Monoisotopic): 450.0850

AlogP: 5.58

#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: 6.16

CX LogD: 6.16

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.71

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