ID: ALA5205496

Max Phase: Preclinical

Molecular Formula: C28H30N8O3S

Molecular Weight: 457.48

Representations

Canonical SMILES:  CCN(CC)CC.[N-]=[N+]=NCc1ccc2ccc3c(c2c1)NC(=O)CC(=O)N3c1cccc(-c2noc(=S)[nH]2)c1

Standard InChI:  InChI=1S/C22H15N7O3S.C6H15N/c23-28-24-11-12-4-5-13-6-7-17-20(16(13)8-12)25-18(30)10-19(31)29(17)15-3-1-2-14(9-15)21-26-22(33)32-27-21;1-4-7(5-2)6-3/h1-9H,10-11H2,(H,25,30)(H,26,27,33);4-6H2,1-3H3

Standard InChI Key:  LJNKLNZACHEIBS-UHFFFAOYSA-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: 457.48

Molecular Weight (Monoisotopic): 457.0957

AlogP: 5.37

#Rotatable Bonds: 4

Polar Surface Area: 139.99

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.68

CX Basic pKa:

CX LogP: 3.71

CX LogD: 1.00

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.14

Np Likeness Score: -0.74

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