ID: ALA5197073

Max Phase: Preclinical

Molecular Formula: C29H33N5O3S2

Molecular Weight: 462.56

Representations

Canonical SMILES:  CCN(CC)CC.CSCc1ccc2ccc3c(c2c1)NC(=O)CC(=O)N3c1cccc(-c2noc(=S)[nH]2)c1

Standard InChI:  InChI=1S/C23H18N4O3S2.C6H15N/c1-32-12-13-5-6-14-7-8-18-21(17(14)9-13)24-19(28)11-20(29)27(18)16-4-2-3-15(10-16)22-25-23(31)30-26-22;1-4-7(5-2)6-3/h2-10H,11-12H2,1H3,(H,24,28)(H,25,26,31);4-6H2,1-3H3

Standard InChI Key:  OXBCAZNWADYTIO-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: 462.56

Molecular Weight (Monoisotopic): 462.0820

AlogP: 5.42

#Rotatable Bonds: 4

Polar Surface Area: 91.23

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.73

CX Basic pKa:

CX LogP: 4.53

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -1.13

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