ID: ALA4795664

Max Phase: Preclinical

Molecular Formula: C21H17N3O4

Molecular Weight: 375.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1

Standard InChI:  InChI=1S/C21H17N3O4/c1-14-5-2-8-17(11-14)22-20(25)15-6-3-9-18(12-15)23-21(26)16-7-4-10-19(13-16)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)

Standard InChI Key:  CGECROIPOYJYHC-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: 375.38

Molecular Weight (Monoisotopic): 375.1219

AlogP: 4.41

#Rotatable Bonds: 5

Polar Surface Area: 101.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.61

CX Basic pKa:

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.50

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