ID: ALA4757397

Max Phase: Preclinical

Molecular Formula: C31H22N4O3S

Molecular Weight: 530.61

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3)s2)cc1

Standard InChI:  InChI=1S/C31H22N4O3S/c1-38-23-18-16-21(17-19-23)29(36)34-31-33-26(20-10-4-2-5-11-20)27(39-31)28-32-25-15-9-8-14-24(25)30(37)35(28)22-12-6-3-7-13-22/h2-19H,1H3,(H,33,34,36)

Standard InChI Key:  UEVKJYBSYSNIQJ-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: 530.61

Molecular Weight (Monoisotopic): 530.1413

AlogP: 6.44

#Rotatable Bonds: 6

Polar Surface Area: 86.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa:

CX LogP: 6.95

CX LogD: 6.95

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.22

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]

2. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V..  (2022)  Adenosine receptor antagonists: Recent advances and therapeutic perspective.,  227  [PMID:34695776] [10.1016/j.ejmech.2021.113907]

Source

Source(1):

• Scientific Literature