ID: ALA3091635

Max Phase: Preclinical

Molecular Formula: C21H17NO5

Molecular Weight: 363.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(Cc2cccc(Oc3ccccc3)c2)c2c(c1O)C(O)OC2=O

Standard InChI:  InChI=1S/C21H17NO5/c1-12-19(23)18-17(20(24)27-21(18)25)16(22-12)11-13-6-5-9-15(10-13)26-14-7-3-2-4-8-14/h2-10,21,23,25H,11H2,1H3

Standard InChI Key:  QGOZCMVVOFYVGW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 363.37

Molecular Weight (Monoisotopic): 363.1107

AlogP: 3.64

#Rotatable Bonds: 4

Polar Surface Area: 88.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.83

CX Basic pKa: 4.02

CX LogP: 3.24

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: 0.32

References

1. Cho JH, Jung KY, Jung Y, Kim MH, Ko H, Park CS, Kim YC..  (2013)  Design and synthesis of potent and selective P2X₃ receptor antagonists derived from PPADS as potential pain modulators.,  70  [PMID:24246730] [10.1016/j.ejmech.2013.10.026]

Source

Source(1):

• Scientific Literature