ID: ALA4799394

Max Phase: Preclinical

Molecular Formula: C23H21N3O4

Molecular Weight: 403.44

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1

Standard InChI:  InChI=1S/C23H21N3O4/c1-15-6-3-7-16(12-15)21(27)24-19-10-5-11-20(14-19)26-23(29)25-18-9-4-8-17(13-18)22(28)30-2/h3-14H,1-2H3,(H,24,27)(H2,25,26,29)

Standard InChI Key:  GYXPQBSNHDVPLU-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: 403.44

Molecular Weight (Monoisotopic): 403.1532

AlogP: 4.68

#Rotatable Bonds: 5

Polar Surface Area: 96.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.30

CX Basic pKa:

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.29

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