3-Hydroxy-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione hydrobromide

ID: ALA4176527

Chembl Id: CHEMBL4176527

PubChem CID: 145971475

Max Phase: Preclinical

Molecular Formula: C9H12BrN3O3S

Molecular Weight: 241.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.O=c1[nH]c2c(c(=O)n1O)C1CCNCC1S2

Standard InChI:  InChI=1S/C9H11N3O3S.BrH/c13-8-6-4-1-2-10-3-5(4)16-7(6)11-9(14)12(8)15;/h4-5,10,15H,1-3H2,(H,11,14);1H

Standard InChI Key:  DVHJXAPRTIWFJQ-UHFFFAOYSA-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

Calculated Properties

Molecular Weight: 241.27

Molecular Weight (Monoisotopic): 241.0521

AlogP: -0.67

#Rotatable Bonds: ┄

Polar Surface Area: 87.12

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.49

CX Basic pKa: 9.34

CX LogP: -1.83

CX LogD: -1.83

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.41

Np Likeness Score: 0.24

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