5-(2-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)hydrazono)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA4544405

Chembl Id: CHEMBL4544405

PubChem CID: 2816264

Max Phase: Preclinical

Molecular Formula: C12H12N8O5

Molecular Weight: 348.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(nc(NN=C3C(=O)NC(=O)NC3=O)n2C)n(C)c1=O

Standard InChI:  InChI=1S/C12H12N8O5/c1-18-5-6(19(2)12(25)20(3)9(5)23)13-10(18)17-16-4-7(21)14-11(24)15-8(4)22/h1-3H3,(H,13,17)(H2,14,15,21,22,24)

Standard InChI Key:  BETBIKCJYWBSKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4544405

   8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethylpurine-2,6-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 348.28

Molecular Weight (Monoisotopic): 348.0931

AlogP: -2.90

#Rotatable Bonds: 2

Polar Surface Area: 161.48

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.30

CX Basic pKa:

CX LogP: -0.63

CX LogD: -1.86

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -1.24

References

1. Lee H, Ren J, Pesavento RP, Ojeda I, Rice AJ, Lv H, Kwon Y, Johnson ME..  (2019)  Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling.,  27  (10): [PMID:30940566] [10.1016/j.bmc.2019.03.050]

Source

Source(1):

• Scientific Literature