(S)-2-tert-Butoxycarbonylamino-3-phenyl-propionic acid 6-(3-carbamoyl-[1,2,4]triazol-1-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-ylmethyl ester

ID: ALA97366

Chembl Id: CHEMBL97366

PubChem CID: 44327791

Max Phase: Preclinical

Molecular Formula: C25H33N5O8

Molecular Weight: 531.57

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C2OC(C)(C)OC12

Standard InChI:  InChI=1S/C25H33N5O8/c1-24(2,3)38-23(33)28-15(11-14-9-7-6-8-10-14)22(32)34-12-16-17-18(37-25(4,5)36-17)21(35-16)30-13-27-20(29-30)19(26)31/h6-10,13,15-18,21H,11-12H2,1-5H3,(H2,26,31)(H,28,33)/t15-,16?,17?,18?,21?/m0/s1

Standard InChI Key:  OBRXVQYTYZXMOB-SIHNGCNOSA-N

Associated Targets(non-human)

Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Newcastle disease virus (78 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Suid alphaherpesvirus 1 (32 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: 531.57Molecular Weight (Monoisotopic): 531.2329AlogP: 1.47#Rotatable Bonds: 8
Polar Surface Area: 166.12Molecular Species: NEUTRALHBA: 11HBD: 2
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.98CX Basic pKa: CX LogP: 2.14CX LogD: 2.14
Aromatic Rings: 2Heavy Atoms: 38QED Weighted: 0.48Np Likeness Score: -0.07

References

1. Zakharieva R, Galabov A, Nikolova N.  (1994)  Synthesis and antiviral activity of amino acid esters of ribavirin,  (24): [10.1016/S0960-894X(01)80822-2]

Source