ID: ALA4779033

Max Phase: Preclinical

Molecular Formula: C21H15N3OS

Molecular Weight: 357.44

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nc(-c2ccccc2)c(-c2ccccn2)s1)c1ccccc1

Standard InChI:  InChI=1S/C21H15N3OS/c25-20(16-11-5-2-6-12-16)24-21-23-18(15-9-3-1-4-10-15)19(26-21)17-13-7-8-14-22-17/h1-14H,(H,23,24,25)

Standard InChI Key:  VMBMZXSGMDQSHW-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: 357.44

Molecular Weight (Monoisotopic): 357.0936

AlogP: 5.12

#Rotatable Bonds: 4

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.81

CX Basic pKa: 2.83

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.56

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