3-(2,8-dioxo-2,7,8,9-tetrahydro-1H-purin-6-ylthio)propanoic acid

ID: ALA4439878

Chembl Id: CHEMBL4439878

PubChem CID: 4639181

Max Phase: Preclinical

Molecular Formula: C8H8N4O4S

Molecular Weight: 256.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCSc1[nH]c(=O)nc2[nH]c(=O)[nH]c12

Standard InChI:  InChI=1S/C8H8N4O4S/c13-3(14)1-2-17-6-4-5(10-7(15)9-4)11-8(16)12-6/h1-2H2,(H,13,14)(H3,9,10,11,12,15,16)

Standard InChI Key:  YHVRCZUMYJDXNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4439878

   3-[(2,8-dihydroxy-9H-purin-6-yl)thio]propanoic acid

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: 256.24

Molecular Weight (Monoisotopic): 256.0266

AlogP: -0.49

#Rotatable Bonds: 4

Polar Surface Area: 131.70

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.79

CX Basic pKa: ┄

CX LogP: -0.66

CX LogD: -4.34

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.43

Np Likeness Score: -0.41

References

1. Fratev F, Miranda-Arango M, Lopez AB, Padilla E, Sirimulla S..  (2019)  Discovery of GlyT2 Inhibitors Using Structure-Based Pharmacophore Screening and Selectivity Studies by FEP+ Calculations.,  10  (6): [PMID:31223446] [10.1021/acsmedchemlett.9b00003]

Source

Source(1):

• Scientific Literature