3-Hydroxy-5-methyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylic acid

ID: ALA4175393

Chembl Id: CHEMBL4175393

PubChem CID: 134815905

Max Phase: Preclinical

Molecular Formula: C8H6N2O5S

Molecular Weight: 242.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)O)sc2[nH]c(=O)n(O)c(=O)c12

Standard InChI:  InChI=1S/C8H6N2O5S/c1-2-3-5(16-4(2)7(12)13)9-8(14)10(15)6(3)11/h15H,1H3,(H,9,14)(H,12,13)

Standard InChI Key:  YFJJZXZGDJNDNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4175393

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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

Calculated Properties

Molecular Weight: 242.21

Molecular Weight (Monoisotopic): 241.9997

AlogP: 0.00

#Rotatable Bonds: 1

Polar Surface Area: 112.39

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.15

CX Basic pKa: ┄

CX LogP: 1.64

CX LogD: -3.76

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: -0.84

References

1. Kankanala J, Kirby KA, Huber AD, Casey MC, Wilson DJ, Sarafianos SG, Wang Z..  (2017)  Design, synthesis and biological evaluations of N-Hydroxy thienopyrimidine-2,4-diones as inhibitors of HIV reverse transcriptase-associated RNase H.,  141  [PMID:29031062] [10.1016/j.ejmech.2017.09.054]

Source

Source(1):

• Scientific Literature