2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-(methylsulfonyl)-1H-imidazol-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

ID: ALA467148

Chembl Id: CHEMBL467148

PubChem CID: 44577798

Max Phase: Preclinical

Molecular Formula: C25H24ClN7O4S

Molecular Weight: 554.03

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1cc(S(C)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C25H24ClN7O4S/c1-30-13-19(38(3,36)37)28-23(30)21-20-22(32(11-14-4-5-14)25(35)31(2)24(20)34)29-33(21)12-15-8-9-27-18-7-6-16(26)10-17(15)18/h6-10,13-14H,4-5,11-12H2,1-3H3

Standard InChI Key:  RJSRKFGJQVEDGE-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: 554.03Molecular Weight (Monoisotopic): 553.1299AlogP: 2.36#Rotatable Bonds: 6
Polar Surface Area: 126.67Molecular Species: NEUTRALHBA: 11HBD:
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 3.71CX LogP: 2.61CX LogD: 2.61
Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.32Np Likeness Score: -1.40

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]