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Compounds
ALA1231347

(3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-(butylthiomethyl)pyrrolidin-3-ol

ID: ALA1231347

Chembl Id: CHEMBL1231347

PubChem CID: 11393519

Max Phase: Preclinical

Molecular Formula: C16H25N5OS

Molecular Weight: 335.48

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

Standard InChI: InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1

Standard InChI Key: LTSUEVPGSXUJHT-OLZOCXBDSA-N

Alternative Forms

Parent:

ALA1231347
(3r,4s)-1-[(4-Amino-5h-Pyrrolo[3,2-D]pyrimidin-7-Yl)methyl]-4-[(Butylsulfanyl)methyl]pyrrolidin-3-Ol

Associated Targets(non-human)

Vibrio cholerae (1211 Activities)

Explore this target

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

mtnN 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (31 Activities)

Discover Target: mtnN

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

Vibrio harveyi (399 Activities)

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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

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

Discover Target: mtnN

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

Helicobacter pylori (3113 Activities)

Explore this target

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

mtnN Aminodeoxyfutalosine nucleosidase (5 Activities)

Discover Target: mtnN

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: 335.48	Molecular Weight (Monoisotopic): 335.1780	AlogP: 1.87	#Rotatable Bonds: 7
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: 13.47	CX Basic pKa: 8.37	CX LogP: 1.66	CX LogD: 0.65
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.67	Np Likeness Score: -0.49

References

1. Gutierrez JA, Crowder T, Rinaldo-Matthis A, Ho MC, Almo SC, Schramm VL.. (2009) Transition state analogs of 5'-methylthioadenosine nucleosidase disrupt quorum sensing., 5 (4): [PMID:19270684] [10.1038/nchembio.153]
2. Joshi S, Fedoseyenko D, Mahanta N, Ducati RG, Feng M, Schramm VL, Begley TP.. (2019) Antibacterial Strategy against H. pylori: Inhibition of the Radical SAM Enzyme MqnE in Menaquinone Biosynthesis., 10 (3): [PMID:30891141] [10.1021/acsmedchemlett.8b00649]
3. Ghobadi E, Ghanbarimasir Z, Emami S.. (2021) A review on the structures and biological activities of anti-Helicobacter pylori agents., 223 [PMID:34218084] [10.1016/j.ejmech.2021.113669]

Source

Source(1):

Scientific Literature