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

ID: ALA467803

Chembl Id: CHEMBL467803

PubChem CID: 44577707

Max Phase: Preclinical

Molecular Formula: C26H26ClN5O5S

Molecular Weight: 556.04

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cn(C)c2ccc(Cl)cc12

Standard InChI:  InChI=1S/C26H26ClN5O5S/c1-14-18(10-21(37-14)38(4,35)36)23-22-24(31(11-15-5-6-15)26(34)30(3)25(22)33)28-32(23)13-16-12-29(2)20-8-7-17(27)9-19(16)20/h7-10,12,15H,5-6,11,13H2,1-4H3

Standard InChI Key:  XYLNYSDCPRJMBA-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: 556.04Molecular Weight (Monoisotopic): 555.1343AlogP: 3.47#Rotatable Bonds: 6
Polar Surface Area: 114.03Molecular Species: NEUTRALHBA: 10HBD:
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 3.13CX LogD: 3.13
Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.32Np Likeness Score: -1.29

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]