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Compounds
ALA1538964

SID7970076

ID: ALA1538964

Chembl Id: CHEMBL1538964

Cas Number: 851941-82-7

PubChem CID: 4653534

Max Phase: Preclinical

Molecular Formula: C17H27N5O3

Molecular Weight: 349.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)CCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C

Standard InChI: InChI=1S/C17H27N5O3/c1-12(2)5-6-22-13(11-21-7-9-25-10-8-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3

Standard InChI Key: RWDUJGFYBUYWIE-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1538964
1,3-Dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

ALDH1A2 Tchem Retinal dehydrogenase 2 (226 Activities)

Discover Target: ALDH1A2

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

ALDH1A3 Tchem Aldehyde dehydrogenase 1A3 (336 Activities)

Discover Target: ALDH1A3

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

ALDH2 Tclin Aldehyde dehydrogenase (509 Activities)

Discover Target: ALDH2

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

ALDH1B1 Tchem Aldehyde dehydrogenase X (80 Activities)

Discover Target: ALDH1B1

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

ALDH3A1 Tchem Aldehyde dehydrogenase dimeric NADP-preferring (307 Activities)

Discover Target: ALDH3A1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 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: 349.44	Molecular Weight (Monoisotopic): 349.2114	AlogP: 0.31	#Rotatable Bonds: 5
Polar Surface Area: 74.29	Molecular Species: NEUTRAL	HBA: 8	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 4.27	CX LogP: 0.86	CX LogD: 0.86
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.78	Np Likeness Score: -1.72

References

1. PubChem BioAssay data set,
2. Morgan CA, Hurley TD.. (2015) Characterization of two distinct structural classes of selective aldehyde dehydrogenase 1A1 inhibitors., 58 (4): [PMID:25634381] [10.1021/jm501900s]

Source

Source(2):