5-(2-((5-chloro-1H-indol-3-yl)methyl)-7-(cyclopropylmethyl)-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxy-1-methyl-1H-pyrrole-3-sulfonamide

ID: ALA468164

Chembl Id: CHEMBL468164

PubChem CID: 44577768

Max Phase: Preclinical

Molecular Formula: C25H26ClN7O5S

Molecular Weight: 572.05

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CONS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1

Standard InChI:  InChI=1S/C25H26ClN7O5S/c1-30-13-17(39(36,37)29-38-3)9-20(30)22-21-23(32(11-14-4-5-14)25(35)31(2)24(21)34)28-33(22)12-15-10-27-19-7-6-16(26)8-18(15)19/h6-10,13-14,27,29H,4-5,11-12H2,1-3H3

Standard InChI Key:  ORBCLAYMJSUZCM-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: 572.05Molecular Weight (Monoisotopic): 571.1405AlogP: 2.33#Rotatable Bonds: 8
Polar Surface Area: 137.94Molecular Species: NEUTRALHBA: 10HBD: 2
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.38CX Basic pKa: CX LogP: 2.84CX LogD: 2.83
Aromatic Rings: 5Heavy Atoms: 39QED Weighted: 0.27Np Likeness Score: -1.34

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]

Source