ID: ALA4758461

Max Phase: Preclinical

Molecular Formula: C29H20N4O3S

Molecular Weight: 504.57

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-n2c(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C29H20N4O3S/c1-18-13-15-20(16-14-18)33-26(30-22-11-6-5-10-21(22)28(33)35)25-24(19-8-3-2-4-9-19)31-29(37-25)32-27(34)23-12-7-17-36-23/h2-17H,1H3,(H,31,32,34)

Standard InChI Key:  QKNTUQSKNADJQQ-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: 504.57

Molecular Weight (Monoisotopic): 504.1256

AlogP: 6.33

#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: 6.68

CX LogD: 6.68

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.53

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