ID: ALA5202820

Max Phase: Preclinical

Molecular Formula: C33H33N5O3S

Molecular Weight: 478.53

Representations

Canonical SMILES:  CCN(CC)CC.O=C1CC(=O)N(c2cccc(-c3noc(=S)[nH]3)c2)c2cc(-c3ccccc3)c3ccccc3c2N1

Standard InChI:  InChI=1S/C27H18N4O3S.C6H15N/c32-23-15-24(33)31(18-10-6-9-17(13-18)26-29-27(35)34-30-26)22-14-21(16-7-2-1-3-8-16)19-11-4-5-12-20(19)25(22)28-23;1-4-7(5-2)6-3/h1-14H,15H2,(H,28,32)(H,29,30,35);4-6H2,1-3H3

Standard InChI Key:  ISAPQLHIZPXYPB-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: 478.53

Molecular Weight (Monoisotopic): 478.1100

AlogP: 6.23

#Rotatable Bonds: 3

Polar Surface Area: 91.23

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.68

CX Basic pKa:

CX LogP: 5.30

CX LogD: 2.54

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -0.80

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