ID: ALA4784975

Max Phase: Preclinical

Molecular Formula: C23H14F2N2O2S

Molecular Weight: 420.44

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccccc1

Standard InChI:  InChI=1S/C23H14F2N2O2S/c24-16-11-12-17(18(25)13-16)20(28)21-19(14-7-3-1-4-8-14)26-23(30-21)27-22(29)15-9-5-2-6-10-15/h1-13H,(H,26,27,29)

Standard InChI Key:  TZEPHGNXKFLTDO-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: 420.44

Molecular Weight (Monoisotopic): 420.0744

AlogP: 5.57

#Rotatable Bonds: 5

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.72

CX Basic pKa:

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.76

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