ID: ALA5209437

Max Phase: Preclinical

Molecular Formula: C27H28BrN5O3S

Molecular Weight: 481.33

Representations

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

Standard InChI:  InChI=1S/C21H13BrN4O3S.C6H15N/c22-15-9-16-19(14-7-2-1-6-13(14)15)23-17(27)10-18(28)26(16)12-5-3-4-11(8-12)20-24-21(30)29-25-20;1-4-7(5-2)6-3/h1-9H,10H2,(H,23,27)(H,24,25,30);4-6H2,1-3H3

Standard InChI Key:  JUGVPLOHTDOKJN-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: 481.33

Molecular Weight (Monoisotopic): 479.9892

AlogP: 5.32

#Rotatable Bonds: 2

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: 4.76

CX Basic pKa:

CX LogP: 4.42

CX LogD: 1.89

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -0.98

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