ID: ALA5182981

Max Phase: Preclinical

Molecular Formula: C29H33N5O3S

Molecular Weight: 430.49

Representations

Canonical SMILES:  CCN(CC)CC.CCc1cc2c(c3ccccc13)NC(=O)CC(=O)N2c1cccc(-c2noc(=S)[nH]2)c1

Standard InChI:  InChI=1S/C23H18N4O3S.C6H15N/c1-2-13-11-18-21(17-9-4-3-8-16(13)17)24-19(28)12-20(29)27(18)15-7-5-6-14(10-15)22-25-23(31)30-26-22;1-4-7(5-2)6-3/h3-11H,2,12H2,1H3,(H,24,28)(H,25,26,31);4-6H2,1-3H3

Standard InChI Key:  XZHYEBJQOZHJGJ-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: 430.49

Molecular Weight (Monoisotopic): 430.1100

AlogP: 5.12

#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: 4.88

CX Basic pKa:

CX LogP: 4.61

CX LogD: 2.01

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.95

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