ID: ALA4796940

Max Phase: Preclinical

Molecular Formula: C22H19N3O4

Molecular Weight: 389.41

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(C(=O)Nc2ccc(NC(=O)Nc3cccc(C(=O)O)c3)cc2)c1

Standard InChI:  InChI=1S/C22H19N3O4/c1-14-4-2-5-15(12-14)20(26)23-17-8-10-18(11-9-17)24-22(29)25-19-7-3-6-16(13-19)21(27)28/h2-13H,1H3,(H,23,26)(H,27,28)(H2,24,25,29)

Standard InChI Key:  PLCWPBSECRRKQV-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: 389.41

Molecular Weight (Monoisotopic): 389.1376

AlogP: 4.59

#Rotatable Bonds: 5

Polar Surface Area: 107.53

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 4.38

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.27

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