3-(3-chloro-5-(methylsulfonyl)furan-2-yl)-2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropylmethyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

ID: ALA469007

Chembl Id: CHEMBL469007

PubChem CID: 44577705

Max Phase: Preclinical

Molecular Formula: C25H21Cl2N5O5S

Molecular Weight: 574.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(-c3oc(S(C)(=O)=O)cc3Cl)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O

Standard InChI:  InChI=1S/C25H21Cl2N5O5S/c1-30-24(33)20-21(22-17(27)10-19(37-22)38(2,35)36)32(29-23(20)31(25(30)34)11-13-3-4-13)12-14-7-8-28-18-6-5-15(26)9-16(14)18/h5-10,13H,3-4,11-12H2,1-2H3

Standard InChI Key:  GBLUNAZCSSKSEV-UHFFFAOYSA-N

Associated Targets(Human)

Liver microsomes (16955 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Helicobacter pylori (3113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
murI Glutamate racemase (48 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 574.45Molecular Weight (Monoisotopic): 573.0640AlogP: 3.87#Rotatable Bonds: 6
Polar Surface Area: 121.99Molecular Species: NEUTRALHBA: 10HBD:
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 3.71CX LogP: 3.28CX LogD: 3.28
Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.30Np Likeness Score: -1.23

References

1. Basarab GS, Hill PJ, Rastagar A, Webborn PJ..  (2008)  Design of Helicobacter pylori glutamate racemase inhibitors as selective antibacterial agents: a novel pro-drug approach to increase exposure.,  18  (16): [PMID:18640833] [10.1016/j.bmcl.2008.06.092]
2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]