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Compounds
ALA513533

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

ID: ALA513533

Chembl Id: CHEMBL513533

PubChem CID: 44577611

Max Phase: Preclinical

Molecular Formula: C25H22ClN5O5S

Molecular Weight: 540.00

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cn1c(=O)c2c(-c3ccc(S(C)(=O)=O)o3)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O

Standard InChI: InChI=1S/C25H22ClN5O5S/c1-29-24(32)21-22(19-7-8-20(36-19)37(2,34)35)31(28-23(21)30(25(29)33)12-14-3-4-14)13-15-9-10-27-18-6-5-16(26)11-17(15)18/h5-11,14H,3-4,12-13H2,1-2H3

Standard InChI Key: OOMGQPYWFVFEKS-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA513533
2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropylmethyl)-5-methyl-3-(5-(methylsulfonyl)furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

Associated Targets(Human)

Liver microsomes (16955 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Helicobacter pylori (3113 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

murI Glutamate racemase (48 Activities)

Discover Target: murI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 540.00	Molecular Weight (Monoisotopic): 539.1030	AlogP: 3.22	#Rotatable Bonds: 6
Polar Surface Area: 121.99	Molecular Species: NEUTRAL	HBA: 10	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 3.72	CX LogP: 2.68	CX LogD: 2.68
Aromatic Rings: 5	Heavy Atoms: 37	QED Weighted: 0.32	Np 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]
2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361]

Source

Source(2):