3-{[2-Amino-7-((2R,4R,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-amino}-propionic acid methyl ester

ID: ALA608493

Chembl Id: CHEMBL608493

PubChem CID: 135976480

Max Phase: Preclinical

Molecular Formula: C16H21N5O8

Molecular Weight: 411.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)CCNC(=O)c1cn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c12

Standard InChI:  InChI=1S/C16H21N5O8/c1-28-8(23)2-3-18-13(26)6-4-21(12-9(6)14(27)20-16(17)19-12)15-11(25)10(24)7(5-22)29-15/h4,7,10-11,15,22,24-25H,2-3,5H2,1H3,(H,18,26)(H3,17,19,20,27)/t7-,10-,11-,15?/m1/s1

Standard InChI Key:  SRZHCVOVVUKPTC-BDJOPONCSA-N

Alternative Forms

  1. Parent:

    ALA608493

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Associated Targets(Human)

PI4K2A Tbio Phosphatidylinositol 4-kinase, PI4K (160 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 411.37Molecular Weight (Monoisotopic): 411.1390AlogP: -2.38#Rotatable Bonds: 6
Polar Surface Area: 202.28Molecular Species: NEUTRALHBA: 12HBD: 6
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.02CX Basic pKa: 1.97CX LogP: -1.97CX LogD: -1.97
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.28Np Likeness Score: 0.21

References

1. Saito Y, Umezawa K, Kato K.  (1997)  Synthesis of echiguanine analogs and their ribofuranosyl glycosides that inhibit phosphatidylinositol 4-kinase,  (7): [10.1016/S0960-894X(97)00122-4]

Source