ID: ALA1615626

Max Phase: Preclinical

Molecular Formula: C15H15N2O12PS2

Molecular Weight: 510.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O

Standard InChI:  InChI=1S/C15H15N2O12PS2/c1-8-4-13(11(7-29-30(20,21)22)10(6-18)15(8)19)17-16-12-3-2-9(31(23,24)25)5-14(12)32(26,27)28/h2-6,19H,7H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+

Standard InChI Key:  FFLAALLXNFGXRL-WUKNDPDISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 510.40

Molecular Weight (Monoisotopic): 509.9804

AlogP: 2.03

#Rotatable Bonds: 8

Polar Surface Area: 237.52

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -3.31

CX Basic pKa:

CX LogP: -1.92

CX LogD: -5.98

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.15

Np Likeness Score: 0.02

References

1. Pislyagin E,Kozlovskiy S,Menchinskaya E,Chingizova E,Likhatskaya G,Gorpenchenko T,Sabutski Y,Polonik S,Aminin D.  (2021)  Synthetic 1,4-Naphthoquinones inhibit P2X7 receptors in murine neuroblastoma cells.,  31  [PMID:33401207] [10.1016/j.bmc.2020.115975]

2. Mahmood A, Ali Shah SJ, Iqbal J..  (2022)  Design and synthesis of adamantane-1-carbonyl thiourea derivatives as potent and selective inhibitors of h-P2X4 and h-P2X7 receptors: An Emerging therapeutic tool for treatment of inflammation and neurological disorders.,  231  [PMID:35123298] [10.1016/j.ejmech.2022.114162]

Source

Source(1):

• Scientific Literature