ID: ALA4758186

Max Phase: Preclinical

Molecular Formula: C21H19ClN2O3S

Molecular Weight: 414.91

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCc3cccc(Cl)c3)cc2)c1

Standard InChI:  InChI=1S/C21H19ClN2O3S/c1-15-4-2-6-17(12-15)21(25)24-19-8-10-20(11-9-19)28(26,27)23-14-16-5-3-7-18(22)13-16/h2-13,23H,14H2,1H3,(H,24,25)

Standard InChI Key:  GQQRXAPFBYBOBC-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: 414.91

Molecular Weight (Monoisotopic): 414.0805

AlogP: 4.38

#Rotatable Bonds: 6

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.35

CX Basic pKa:

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -2.04

References

1. Pillaiyar T,Funke M,Al-Hroub H,Weyler S,Ivanova S,Schlegel J,Abdelrahman A,Müller CE.  (2020)  Design, synthesis and biological evaluation of suramin-derived dual antagonists of the proinflammatory G protein-coupled receptors P2Y and GPR17.,  186  [PMID:31727469] [10.1016/j.ejmech.2019.111789]

Source

Source(1):

• Scientific Literature