ID: ALA5183364

Max Phase: Preclinical

Molecular Formula: C22H15N4NaO3S

Molecular Weight: 416.46

Representations

Canonical SMILES:  Cc1ccc2c3c(ccc2c1)N(c1cccc(-c2noc(=S)[n-]2)c1)C(=O)CC(=O)N3.[Na+]

Standard InChI:  InChI=1S/C22H16N4O3S.Na/c1-12-5-7-16-13(9-12)6-8-17-20(16)23-18(27)11-19(28)26(17)15-4-2-3-14(10-15)21-24-22(30)29-25-21;/h2-10H,11H2,1H3,(H2,23,24,25,27,30);/q;+1/p-1

Standard InChI Key:  ORUIERVVPUDNFZ-UHFFFAOYSA-M

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: 416.46

Molecular Weight (Monoisotopic): 416.0943

AlogP: 4.87

#Rotatable Bonds: 2

Polar Surface Area: 91.23

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.91

CX Basic pKa:

CX LogP: 4.17

CX LogD: 1.76

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.99

References

1. Toti KS, Verma R, McGonnigle MJ, Gamiotea Turro D, Wen Z, Lewicki SA, Liang BT, Jacobson KA..  (2022)  Structure-Activity Relationship and Neuroprotective Activity of 1,5-Dihydro-2H-naphtho[1,2-b][1,4]diazepine-2,4(3H)-diones as P2X4 Receptor Antagonists.,  65  (20.0): [PMID:36150180] [10.1021/acs.jmedchem.2c01197]

Source

Source(1):

• Scientific Literature