6-((2',4'-Dimethoxy-[1,1'-biphenyl]-3-yl)amino)-3-hydroxypyrimidine-2,4(1H,3H)-dione

ID: ALA4475877

Chembl Id: CHEMBL4475877

PubChem CID: 129907050

Max Phase: Preclinical

Molecular Formula: C18H17N3O5

Molecular Weight: 355.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)c(OC)c1

Standard InChI:  InChI=1S/C18H17N3O5/c1-25-13-6-7-14(15(9-13)26-2)11-4-3-5-12(8-11)19-16-10-17(22)21(24)18(23)20-16/h3-10,19,24H,1-2H3,(H,20,23)

Standard InChI Key:  BNSNWCFNWYKJCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4475877

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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: 355.35

Molecular Weight (Monoisotopic): 355.1168

AlogP: 2.20

#Rotatable Bonds: 5

Polar Surface Area: 105.58

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.51

CX Basic pKa:

CX LogP: 2.04

CX LogD: 0.27

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.45

References

1. Tang J, Liu F, Nagy E, Miller L, Kirby KA, Wilson DJ, Wu B, Sarafianos SG, Parniak MA, Wang Z..  (2016)  3-Hydroxypyrimidine-2,4-diones as Selective Active Site Inhibitors of HIV Reverse Transcriptase-Associated RNase H: Design, Synthesis, and Biochemical Evaluations.,  59  (6): [PMID:26927866] [10.1021/acs.jmedchem.5b01879]

2. He T, Edwards TC, Xie J, Aihara H, Geraghty RJ, Wang Z..  (2022)  4,5-Dihydroxypyrimidine Methyl Carboxylates, Carboxylic Acids, and Carboxamides as Inhibitors of Human Cytomegalovirus pUL89 Endonuclease.,  65  (7.0): [PMID:35377638] [10.1021/acs.jmedchem.2c00203]

Source

Source(1):

• Scientific Literature