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3-(3-(dimethylamino)propyl)-1-hydroxy-7-phenethyl-1H-purine-2,6(3H,7H)-dione

ID: ALA3616525

Chembl Id: CHEMBL3616525

PubChem CID: 122189519

Max Phase: Preclinical

Molecular Formula: C18H23N5O3

Molecular Weight: 357.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)CCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1

Standard InChI: InChI=1S/C18H23N5O3/c1-20(2)10-6-11-22-16-15(17(24)23(26)18(22)25)21(13-19-16)12-9-14-7-4-3-5-8-14/h3-5,7-8,13,26H,6,9-12H2,1-2H3

Standard InChI Key: ITTTVNWVCMFMMP-UHFFFAOYSA-N

CNOT6 Tbio CCR4-NOT transcription complex subunit 6 (16 Activities)

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

PARN Tbio Poly(A)-specific ribonuclease PARN (22 Activities)

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

CNOT7 Tchem CCR4-NOT transcription complex subunit 7 (32 Activities)

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

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

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

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

Molecular Weight: 357.41	Molecular Weight (Monoisotopic): 357.1801	AlogP: 0.79	#Rotatable Bonds: 7
Polar Surface Area: 85.29	Molecular Species: ZWITTERION	HBA: 8	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 5.20	CX Basic pKa: 9.30	CX LogP: -0.17	CX LogD: -0.17
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.63	Np Likeness Score: -1.06

1. Jadhav GP, Kaur I, Maryati M, Airhihen B, Fischer PM, Winkler GS.. (2015) Discovery, synthesis and biochemical profiling of purine-2,6-dione derivatives as inhibitors of the human poly(A)-selective ribonuclease Caf1., 25 (19): [PMID:26299350] [10.1016/j.bmcl.2015.07.095]

Source(1):