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Compounds
ALA1652587

6-chloro-4-((3-(4-cyano-1-methyl-1H-pyrrol-2-yl)-7-(cyclopropylmethyl)-4,6-dioxo-5-(prop-2-ynyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl)quinoline-2-carbonitrile

ID: ALA1652587

Chembl Id: CHEMBL1652587

PubChem CID: 44241624

Max Phase: Preclinical

Molecular Formula: C29H21ClN8O2

Molecular Weight: 548.99

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(Cc3cc(C#N)nc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O

Standard InChI: InChI=1S/C29H21ClN8O2/c1-3-8-36-28(39)25-26(24-9-18(12-31)14-35(24)2)38(34-27(25)37(29(36)40)15-17-4-5-17)16-19-10-21(13-32)33-23-7-6-20(30)11-22(19)23/h1,6-7,9-11,14,17H,4-5,8,15-16H2,2H3

Standard InChI Key: XTXUUHJJISXWFY-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1652587
6-Chloro-4-[[3-(4-cyano-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-ynylpyrazolo[3,4-d]pyrimidin-2-yl]methyl]quinoline-2-carbonitrile

Associated Targets(non-human)

Helicobacter pylori (3113 Activities)

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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

Escherichia coli (133304 Activities)

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

Staphylococcus aureus (210822 Activities)

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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: 548.99	Molecular Weight (Monoisotopic): 548.1476	AlogP: 3.40	#Rotatable Bonds: 6
Polar Surface Area: 127.22	Molecular Species: NEUTRAL	HBA: 10	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.24	CX LogD: 4.24
Aromatic Rings: 5	Heavy Atoms: 40	QED Weighted: 0.30	Np Likeness Score: -1.46

References

1. de Jonge BL, Kutschke A, Uria-Nickelsen M, Kamp HD, Mills SD.. (2009) Pyrazolopyrimidinediones are selective agents for Helicobacter pylori that suppress growth through inhibition of glutamate racemase (MurI)., 53 (8): [PMID:19433553] [10.1128/aac.00226-09]

Source

Source(1):

Scientific Literature