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1-[(9-deazaadenin-9-yl)methyl]-3-methylthiomethylazetidine-3-methanol

ID: ALA407216

Chembl Id: CHEMBL407216

PubChem CID: 24799124

Max Phase: Preclinical

Molecular Formula: C13H19N5OS

Molecular Weight: 293.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1

Standard InChI: InChI=1S/C13H19N5OS/c1-20-7-13(6-19)4-18(5-13)3-9-2-15-11-10(9)16-8-17-12(11)14/h2,8,15,19H,3-7H2,1H3,(H2,14,16,17)

Standard InChI Key: YYIVMSWPFALBOP-UHFFFAOYSA-N

Parent:

ALA407216
[1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-3-[(methylsulfanyl)methyl]azetidin-3-yl]methanol

MTAP Tchem S-methyl-5-thioadenosine phosphorylase (233 Activities)

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

mtnN 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (60 Activities)

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

mtf 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (3 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: 293.40	Molecular Weight (Monoisotopic): 293.1310	AlogP: 0.70	#Rotatable Bonds: 5
Polar Surface Area: 91.06	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.50	CX Basic pKa: 7.18	CX LogP: 0.18	CX LogD: -0.03
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.75	Np Likeness Score: -0.54

1. Evans GB, Furneaux RH, Greatrex B, Murkin AS, Schramm VL, Tyler PC.. (2008) Azetidine based transition state analogue inhibitors of N-ribosyl hydrolases and phosphorylases., 51 (4): [PMID:18251493] [10.1021/jm701265n]

Source(1):