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Compounds
ALA2087866

5-(5-(4-(1H-pyrazol-1-yl)but-2-ynyl)-2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropylmethyl)-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-1-methyl-1H-pyrrole-3-carbonitrile

ID: ALA2087866

Chembl Id: CHEMBL2087866

PubChem CID: 70697367

Max Phase: Preclinical

Molecular Formula: C32H26ClN9O2

Molecular Weight: 604.07

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3cccn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12

Standard InChI: InChI=1S/C32H26ClN9O2/c1-38-18-22(17-34)15-27(38)29-28-30(37-42(29)20-23-9-11-35-26-8-7-24(33)16-25(23)26)41(19-21-5-6-21)32(44)40(31(28)43)14-3-2-12-39-13-4-10-36-39/h4,7-11,13,15-16,18,21H,5-6,12,14,19-20H2,1H3

Standard InChI Key: JDFCHJMHDUXPBC-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2087866
5-[2-[(6-Chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-(4-pyrazol-1-ylbut-2-ynyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile

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)

murI Glutamate racemase (76 Activities)

Discover Target: murI

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

Helicobacter pylori (3113 Activities)

Explore this target

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

Liver (8163 Activities)

Explore this target

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: 604.07	Molecular Weight (Monoisotopic): 603.1898	AlogP: 3.80	#Rotatable Bonds: 7
Polar Surface Area: 121.25	Molecular Species: NEUTRAL	HBA: 11	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 3.74	CX LogP: 4.47	CX LogD: 4.47
Aromatic Rings: 6	Heavy Atoms: 44	QED Weighted: 0.26	Np Likeness Score: -1.57

References

1. Basarab GS, Hill P, Eyermann CJ, Gowravaram M, Käck H, Osimoni E.. (2012) Design of inhibitors of Helicobacter pylori glutamate racemase as selective antibacterial agents: incorporation of imidazoles onto a core pyrazolopyrimidinedione scaffold to improve bioavailabilty., 22 (17): [PMID:22877632] [10.1016/j.bmcl.2012.07.004]

Source

Source(1):

Scientific Literature