(1R,2R,3S,4R,5S)-4-(6-((R)-1-cyclopropyl-2-methylpropylamino)-2-(methylthio)-9H-purin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

ID: ALA4744176

PubChem CID: 162646751

Max Phase: Preclinical

Molecular Formula: C20H29N5O3S

Molecular Weight: 419.55

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CSc1nc(N[C@H](C(C)C)C2CC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2n1

Standard InChI:  InChI=1S/C20H29N5O3S/c1-9(2)12(10-4-5-10)22-17-13-18(24-19(23-17)29-3)25(8-21-13)14-11-6-20(11,7-26)16(28)15(14)27/h8-12,14-16,26-28H,4-7H2,1-3H3,(H,22,23,24)/t11-,12-,14-,15+,16+,20+/m1/s1

Standard InChI Key:  JGOKYPZTZLMZSB-QZUDQQPUSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4744176

    ---

Associated Targets(Human)

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Enterovirus A71 (1246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero 76 (245 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: 419.55Molecular Weight (Monoisotopic): 419.1991AlogP: 1.67#Rotatable Bonds: 7
Polar Surface Area: 116.32Molecular Species: NEUTRALHBA: 9HBD: 4
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 13.24CX Basic pKa: 4.69CX LogP: 1.51CX LogD: 1.51
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.40Np Likeness Score: 0.23

References

1. Tosh DK,Toti KS,Hurst BL,Julander JG,Jacobson KA.  (2020)  Structure activity relationship of novel antiviral nucleosides against Enterovirus A71.,  30  (23): [PMID:33031923] [10.1016/j.bmcl.2020.127599]

Source