ID: ALA5194075

Max Phase: Preclinical

Molecular Formula: C32H38N2O4

Molecular Weight: 514.67

Representations

Canonical SMILES:  O=C(NOC1CCCCO1)c1ccc(/C=C(\CNC2CCCCC2)COc2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C32H38N2O4/c35-32(34-38-31-15-6-7-20-36-31)27-18-16-24(17-19-27)21-25(22-33-28-11-2-1-3-12-28)23-37-30-14-8-10-26-9-4-5-13-29(26)30/h4-5,8-10,13-14,16-19,21,28,31,33H,1-3,6-7,11-12,15,20,22-23H2,(H,34,35)/b25-21+

Standard InChI Key:  YHRRVGZBEGCGDS-NJNXFGOHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 514.67

Molecular Weight (Monoisotopic): 514.2832

AlogP: 6.41

#Rotatable Bonds: 10

Polar Surface Area: 68.82

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.43

CX Basic pKa: 9.54

CX LogP: 6.35

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.36

References

1. Kang KM, Lee I, Nam H, Kim YC..  (2022)  AI-based prediction of new binding site and virtual screening for the discovery of novel P2X3 receptor antagonists.,  240  [PMID:35849939] [10.1016/j.ejmech.2022.114556]

Source

Source(1):

• Scientific Literature