3-Hydroxy-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

ID: ALA4167025

Chembl Id: CHEMBL4167025

PubChem CID: 145954761

Max Phase: Preclinical

Molecular Formula: C9H10N2O3S

Molecular Weight: 226.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2c(c(=O)n1O)C1CCCC1S2

Standard InChI:  InChI=1S/C9H10N2O3S/c12-8-6-4-2-1-3-5(4)15-7(6)10-9(13)11(8)14/h4-5,14H,1-3H2,(H,10,13)

Standard InChI Key:  HRMQTAAOXHNQAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4167025

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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: 226.26

Molecular Weight (Monoisotopic): 226.0412

AlogP: 0.52

#Rotatable Bonds: ┄

Polar Surface Area: 75.09

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.49

CX Basic pKa: ┄

CX LogP: 0.73

CX LogD: -1.05

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.50

Np Likeness Score: 0.26

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