ID: ALA4797325

Max Phase: Preclinical

Molecular Formula: C21H12F2N2O3S

Molecular Weight: 410.40

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccco1

Standard InChI:  InChI=1S/C21H12F2N2O3S/c22-13-8-9-14(15(23)11-13)18(26)19-17(12-5-2-1-3-6-12)24-21(29-19)25-20(27)16-7-4-10-28-16/h1-11H,(H,24,25,27)

Standard InChI Key:  RVXUCDYZOPPLSL-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: 410.40

Molecular Weight (Monoisotopic): 410.0537

AlogP: 5.16

#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: 9.89

CX Basic pKa:

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -2.07

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