(3R,4S)-1-((4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-(((3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl)thio)methyl)pyrrolidin-3-ol

ID: ALA4439603

Chembl Id: CHEMBL4439603

PubChem CID: 137551968

Max Phase: Preclinical

Molecular Formula: C24H30N8OS

Molecular Weight: 478.63

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c(CN3C[C@H](CSCCCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12

Standard InChI:  InChI=1S/C24H30N8OS/c25-24-23-22(27-16-28-24)18(9-26-23)11-31-12-19(21(33)14-31)15-34-8-4-7-20-13-32(30-29-20)10-17-5-2-1-3-6-17/h1-3,5-6,9,13,16,19,21,26,33H,4,7-8,10-12,14-15H2,(H2,25,27,28)/t19-,21+/m1/s1

Standard InChI Key:  BROXRHKDLDDNBO-CTNGQTDRSA-N

Alternative Forms

  1. Parent:

    ALA4439603

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Associated Targets(Human)

MTAP Tchem S-methyl-5-thioadenosine phosphorylase (233 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 478.63Molecular Weight (Monoisotopic): 478.2263AlogP: 2.34#Rotatable Bonds: 10
Polar Surface Area: 121.77Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 13.47CX Basic pKa: 8.37CX LogP: 2.44CX LogD: 1.43
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.30Np Likeness Score: -1.06

References

1. Harijan RK, Hoff O, Ducati RG, Firestone RS, Hirsch BM, Evans GB, Schramm VL, Tyler PC..  (2019)  Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase.,  62  (7): [PMID:30860833] [10.1021/acs.jmedchem.8b01642]

Source