ID: ALA5200268

Max Phase: Preclinical

Molecular Formula: C33H37N5O3S

Molecular Weight: 482.57

Representations

Canonical SMILES:  CCCCC#Cc1cc2c(c3ccccc13)NC(=O)CC(=O)N2c1cccc(-c2noc(=S)[nH]2)c1.CCN(CC)CC

Standard InChI:  InChI=1S/C27H22N4O3S.C6H15N/c1-2-3-4-5-9-17-15-22-25(21-13-7-6-12-20(17)21)28-23(32)16-24(33)31(22)19-11-8-10-18(14-19)26-29-27(35)34-30-26;1-4-7(5-2)6-3/h6-8,10-15H,2-4,16H2,1H3,(H,28,32)(H,29,30,35);4-6H2,1-3H3

Standard InChI Key:  PBPBBRWQRSIPMI-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: 482.57

Molecular Weight (Monoisotopic): 482.1413

AlogP: 6.10

#Rotatable Bonds: 4

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: 4.64

CX Basic pKa:

CX LogP: 5.97

CX LogD: 3.18

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: -0.72

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