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Compounds
ALA2087862

5-(5-allyl-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: ALA2087862

Chembl Id: CHEMBL2087862

PubChem CID: 70697366

Max Phase: Preclinical

Molecular Formula: C28H24ClN7O2

Molecular Weight: 526.00

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O

Standard InChI: InChI=1S/C28H24ClN7O2/c1-3-10-34-27(37)24-25(23-11-18(13-30)14-33(23)2)36(32-26(24)35(28(34)38)15-17-4-5-17)16-19-8-9-31-22-7-6-20(29)12-21(19)22/h3,6-9,11-12,14,17H,1,4-5,10,15-16H2,2H3

Standard InChI Key: HHATUHUHHIRCFI-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2087862
5-[2-[(6-Chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[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)

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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: 526.00	Molecular Weight (Monoisotopic): 525.1680	AlogP: 4.08	#Rotatable Bonds: 7
Polar Surface Area: 103.43	Molecular Species: NEUTRAL	HBA: 9	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 3.72	CX LogP: 4.50	CX LogD: 4.50
Aromatic Rings: 5	Heavy Atoms: 38	QED Weighted: 0.30	Np Likeness Score: -1.45

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]
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):