ID: ALA4763881

Max Phase: Preclinical

Molecular Formula: C32H24N4O3S

Molecular Weight: 544.64

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(C)cc3)s2)cc1

Standard InChI:  InChI=1S/C32H24N4O3S/c1-20-12-16-23(17-13-20)36-29(33-26-11-7-6-10-25(26)31(36)38)28-27(21-8-4-3-5-9-21)34-32(40-28)35-30(37)22-14-18-24(39-2)19-15-22/h3-19H,1-2H3,(H,34,35,37)

Standard InChI Key:  WOGMWVBGNNNFPL-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: 544.64

Molecular Weight (Monoisotopic): 544.1569

AlogP: 6.75

#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: 7.47

CX LogD: 7.47

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.28

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