ID: ALA5205689

Max Phase: Preclinical

Molecular Formula: C28H32N6O3S

Molecular Weight: 431.48

Representations

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

Standard InChI:  InChI=1S/C22H17N5O3S.C6H15N/c23-11-12-4-5-13-6-7-17-20(16(13)8-12)24-18(28)10-19(29)27(17)15-3-1-2-14(9-15)21-25-22(31)30-26-21;1-4-7(5-2)6-3/h1-9H,10-11,23H2,(H,24,28)(H,25,26,31);4-6H2,1-3H3

Standard InChI Key:  VXCYPJJJZTXCLS-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: 431.48

Molecular Weight (Monoisotopic): 431.1052

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 117.25

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.84

CX Basic pKa: 9.22

CX LogP: 0.18

CX LogD: 0.01

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -0.85

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