ID: ALA4758622

Max Phase: Preclinical

Molecular Formula: C20H17N3O5S

Molecular Weight: 411.44

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1

Standard InChI:  InChI=1S/C20H17N3O5S/c1-14-5-7-15(8-6-14)20(24)21-16-9-11-19(12-10-16)29(27,28)22-17-3-2-4-18(13-17)23(25)26/h2-13,22H,1H3,(H,21,24)

Standard InChI Key:  XBNCQOULHNTIRI-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: 411.44

Molecular Weight (Monoisotopic): 411.0889

AlogP: 3.96

#Rotatable Bonds: 6

Polar Surface Area: 118.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.55

CX Basic pKa:

CX LogP: 4.01

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.94

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