ID: ALA5194510

Max Phase: Preclinical

Molecular Formula: C34H32N6O3S

Molecular Weight: 503.54

Representations

Canonical SMILES:  CCN(CC)CC.O=C1CC(=O)N(c2cccc(-c3noc(=S)[nH]3)c2)c2cc(C#Cc3cccnc3)c3ccccc3c2N1

Standard InChI:  InChI=1S/C28H17N5O3S.C6H15N/c34-24-15-25(35)33(20-7-3-6-19(13-20)27-31-28(37)36-32-27)23-14-18(11-10-17-5-4-12-29-16-17)21-8-1-2-9-22(21)26(23)30-24;1-4-7(5-2)6-3/h1-9,12-14,16H,15H2,(H,30,34)(H,31,32,37);4-6H2,1-3H3

Standard InChI Key:  LAGGFGVSAXOEFP-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: 503.54

Molecular Weight (Monoisotopic): 503.1052

AlogP: 5.35

#Rotatable Bonds: 2

Polar Surface Area: 104.12

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.52

CX Basic pKa: 3.05

CX LogP: 4.40

CX LogD: 1.67

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -1.08

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