ID: ALA5193263

Max Phase: Preclinical

Molecular Formula: C28H29BrN8O3S

Molecular Weight: 536.37

Representations

Canonical SMILES:  CCN(CC)CC.[N-]=[N+]=NCc1ccc2c3c(cc(Br)c2c1)N(c1cccc(-c2noc(=S)[nH]2)c1)C(=O)CC(=O)N3

Standard InChI:  InChI=1S/C22H14BrN7O3S.C6H15N/c23-16-8-17-20(14-5-4-11(6-15(14)16)10-25-29-24)26-18(31)9-19(32)30(17)13-3-1-2-12(7-13)21-27-22(34)33-28-21;1-4-7(5-2)6-3/h1-8H,9-10H2,(H,26,31)(H,27,28,34);4-6H2,1-3H3

Standard InChI Key:  PCSZTVDUNMIQAY-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: 536.37

Molecular Weight (Monoisotopic): 535.0062

AlogP: 6.13

#Rotatable Bonds: 4

Polar Surface Area: 139.99

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.56

CX Basic pKa:

CX LogP: 4.48

CX LogD: 1.55

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.11

Np Likeness Score: -0.70

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