ID: ALA4787673

Max Phase: Preclinical

Molecular Formula: C31H22N4O2S

Molecular Weight: 514.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C31H22N4O2S/c1-20-16-18-23(19-17-20)35-28(32-25-15-9-8-14-24(25)30(35)37)27-26(21-10-4-2-5-11-21)33-31(38-27)34-29(36)22-12-6-3-7-13-22/h2-19H,1H3,(H,33,34,36)

Standard InChI Key:  JDOWDLRLLSFBOY-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: 514.61

Molecular Weight (Monoisotopic): 514.1463

AlogP: 6.74

#Rotatable Bonds: 5

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.76

CX Basic pKa:

CX LogP: 7.62

CX LogD: 7.62

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.30

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