3-Diethoxythiophosphorylamido-2-(2',3',4'-tri-O-acetyl-beta-D-xylopyranosyl-1'-imino)thiazolidine-4-one

ID: ALA2270676

PubChem CID: 44185170

Max Phase: Preclinical

Molecular Formula: C18H28N3O10PS2

Molecular Weight: 541.54

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOP(=S)(NN1C(=O)CS/C1=N/[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OCC

Standard InChI:  InChI=1S/C18H28N3O10PS2/c1-6-27-32(33,28-7-2)20-21-14(25)9-34-18(21)19-17-16(31-12(5)24)15(30-11(4)23)13(8-26-17)29-10(3)22/h13,15-17H,6-9H2,1-5H3,(H,20,33)/b19-18+/t13-,15+,16-,17-/m1/s1

Standard InChI Key:  BBKGCOMGWFGHSG-GNGOFFRHSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Phomopsis asparagi (62 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Botryosphaeria berengeriana (484 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Digitaria sanguinalis (1594 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Amaranthus retroflexus (1838 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Echinochloa crus-galli (3685 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brassica rapa subsp. oleifera (1696 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: 541.54Molecular Weight (Monoisotopic): 541.0954AlogP: 0.87#Rotatable Bonds: 10
Polar Surface Area: 151.29Molecular Species: NEUTRALHBA: 13HBD: 1
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.45CX Basic pKa: CX LogP: 0.70CX LogD: 0.43
Aromatic Rings: Heavy Atoms: 34QED Weighted: 0.24Np Likeness Score: 0.35

References

1. Li YX, Wang HA, Yang XP, Cheng HY, Wang ZH, Li YM, Li ZM, Wang SH, Yan DW..  (2009)  Regioselective synthesis of novel 3-alkoxy (phenyl) thiophosphorylamido-2-(per-O-acetylglycosyl-1'-imino)thiazolidine-4-one derivatives from O-alkyl N4-glycosyl(thiosemicarbazido)phosphonothioates.,  344  (10): [PMID:19450796] [10.1016/j.carres.2009.03.027]

Source