ID: ALA4764086

Max Phase: Preclinical

Molecular Formula: C23H15ClN2O2S

Molecular Weight: 418.91

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1

Standard InChI:  InChI=1S/C23H15ClN2O2S/c24-18-13-11-16(12-14-18)20(27)21-19(15-7-3-1-4-8-15)25-23(29-21)26-22(28)17-9-5-2-6-10-17/h1-14H,(H,25,26,28)

Standard InChI Key:  NJTBKCWDDYQTJT-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: 418.91

Molecular Weight (Monoisotopic): 418.0543

AlogP: 5.95

#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: 6.64

CX LogD: 6.64

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -1.55

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