ID: ALA5184461

Max Phase: Preclinical

Molecular Formula: C26H28N6O3S

Molecular Weight: 403.42

Representations

Canonical SMILES:  CCN(CC)CC.O=C1CC(=O)N(c2cncc(-c3noc(=S)[nH]3)c2)c2ccc3ccccc3c2N1

Standard InChI:  InChI=1S/C20H13N5O3S.C6H15N/c26-16-8-17(27)25(13-7-12(9-21-10-13)19-23-20(29)28-24-19)15-6-5-11-3-1-2-4-14(11)18(15)22-16;1-4-7(5-2)6-3/h1-7,9-10H,8H2,(H,22,26)(H,23,24,29);4-6H2,1-3H3

Standard InChI Key:  KEFJILUBRMXQOY-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: 403.42

Molecular Weight (Monoisotopic): 403.0739

AlogP: 3.95

#Rotatable Bonds: 2

Polar Surface Area: 104.12

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.91

CX Basic pKa: 2.08

CX LogP: 2.44

CX LogD: -0.17

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -0.94

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