1-Diethoxythiophosphoryl-4-[2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl-(1->4)-2,3,6-tri-O-acetyl-beta-D-glucopyranosyl]-thiosemicarbazide

ID: ALA2270683

PubChem CID: 76326880

Max Phase: Preclinical

Molecular Formula: C31H48N3O18PS2

Molecular Weight: 845.84

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOP(=S)(NNC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@H]2O[C@H](CC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OCC

Standard InChI: InChI=1S/C31H48N3O18PS2/c1-10-43-53(55,44-11-2)34-33-31(54)32-29-27(48-19(8)40)25(46-17(6)38)24(22(50-29)13-42-15(4)36)52-30-28(49-20(9)41)26(47-18(7)39)23(45-16(5)37)21(51-30)12-14(3)35/h21-30H,10-13H2,1-9H3,(H,34,55)(H2,32,33,54)/t21-,22-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1

Standard InChI Key: WQXZPCNNBCLODF-OTJWROPPSA-N

Molfile:

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M  END

Associated Targets(non-human)

Phomopsis asparagi (62 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Botryosphaeria berengeriana (484 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 845.84	Molecular Weight (Monoisotopic): 845.2112	AlogP: 0.29	#Rotatable Bonds: 18
Polar Surface Area: 257.11	Molecular Species: NEUTRAL	HBA: 20	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 21	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.01	CX Basic pKa: ┄	CX LogP: 0.15	CX LogD: 0.15
Aromatic Rings: ┄	Heavy Atoms: 55	QED Weighted: 0.06	Np Likeness Score: 0.70

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]

1-Diethoxythiophosphoryl-4-[2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl-(1->4)-2,3,6-tri-O-acetyl-beta-D-glucopyranosyl]-thiosemicarbazide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source