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

ID: ALA4163126

Chembl Id: CHEMBL4163126

PubChem CID: 145958512

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O3S

Molecular Weight: 331.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=c1[nH]c2c(c(=O)n1O)C1CCN(Cc3ccccc3)CC1S2

Standard InChI:  InChI=1S/C16H17N3O3S.ClH/c20-15-13-11-6-7-18(8-10-4-2-1-3-5-10)9-12(11)23-14(13)17-16(21)19(15)22;/h1-5,11-12,22H,6-9H2,(H,17,21);1H

Standard InChI Key:  TYSNAZGWXMOCQS-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: 331.40

Molecular Weight (Monoisotopic): 331.0991

AlogP: 1.24

#Rotatable Bonds: 2

Polar Surface Area: 78.33

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.49

CX Basic pKa: 8.79

CX LogP: 0.02

CX LogD: 0.02

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -0.54

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