ID: ALA4747947

Max Phase: Preclinical

Molecular Formula: C28H17ClN4O3S

Molecular Weight: 524.99

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1)c1ccco1

Standard InChI:  InChI=1S/C28H17ClN4O3S/c29-18-12-14-19(15-13-18)33-25(30-21-10-5-4-9-20(21)27(33)35)24-23(17-7-2-1-3-8-17)31-28(37-24)32-26(34)22-11-6-16-36-22/h1-16H,(H,31,32,34)

Standard InChI Key:  OTAAAJWYDQOTRS-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: 524.99

Molecular Weight (Monoisotopic): 524.0710

AlogP: 6.67

#Rotatable Bonds: 5

Polar Surface Area: 90.02

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.94

CX Basic pKa:

CX LogP: 6.77

CX LogD: 6.77

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.61

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