ID: ALA5200459

Max Phase: Preclinical

Molecular Formula: C28H31N5O3S

Molecular Weight: 416.46

Representations

Canonical SMILES:  CCN(CC)CC.Cc1cc(-c2noc(=S)[nH]2)cc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)c1

Standard InChI:  InChI=1S/C22H16N4O3S.C6H15N/c1-12-8-14(21-24-22(30)29-25-21)10-15(9-12)26-17-7-6-13-4-2-3-5-16(13)20(17)23-18(27)11-19(26)28;1-4-7(5-2)6-3/h2-10H,11H2,1H3,(H,23,27)(H,24,25,30);4-6H2,1-3H3

Standard InChI Key:  OCMCFJHNKGQAJA-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: 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: 4.95

CX Basic pKa:

CX LogP: 4.17

CX LogD: 1.62

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.97

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