User Information

• Synonyms (0)
• Vendors (2)
• Annotations (1)
• Representations (1)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (1)
• Analogs (6)

ZINC44826652

• 44826652

Physical Representations

Activity (Go SEA)

• 34584293
  

  Analogs

  41314808

  

  41314810

  

  41314812

  

  41318595

  

  41318598

  

  Popular Name: (2R)-2-benzyl-3-morpholino-3-oxo-propanenitrile (2R)-2-benzyl-3-morpholino-3-oxo…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 11481943

  • Enamine BB Make on Demand

    • BBV-33550569

  • UORSY BB Make-on-demand

    • BBV-33550569

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.47	5.62	-8.97	0	4	0	53	244.294	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34584293
• 34584292
  

  Analogs

  41314808

  

  41314810

  

  41314812

  

  41318595

  

  41318598

  

  Popular Name: (2S)-2-benzyl-3-morpholino-3-oxo-propanenitrile (2S)-2-benzyl-3-morpholino-3-oxo…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 11481943

  • Enamine BB Make on Demand

    • BBV-33550569

  • UORSY BB Make-on-demand

    • BBV-33550569

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.47	5.6	-8.46	0	4	0	53	244.294	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34584292
• 3872335
  

  Analogs

  44808929

  

  44808930

  

  44810630

  

  44810632

  

  44813367

  

  Popular Name: Thiorphan Thiorphan

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Bachem

    • N-1195

  • Chembo Pharma

    • KB-125384

  • Molport BB

    • MolPort-003-850-539

  • Prestwick Chemical

    • Prestw-633
    • 633

  And 30 More

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	0.25	5.89	-43.08	1	4	-1	69	252.315	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC03872335
• 3872336
  

  Analogs

  44808929

  

  44808930

  

  44810630

  

  44810632

  

  44813367

  

  Popular Name: THIORPHAN THIORPHAN

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Bachem

    • N-1195

  • Chembo Pharma

    • KB-125384

  • Molport BB

    • MolPort-003-850-539

  • Prestwick Chemical

    • Prestw-633
    • 633

  And 35 More

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	0.25	5.62	-41.1	1	4	-1	69	252.315	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC03872336
• 1535867
  

  Analogs

  11688735

  

  11688736

  

  11688737

  

  44813367

  

  44813370

  

  Popular Name: 2-[[(2S,3R)-2-(mercaptomethyl)-3-phenyl-butanoyl]amino]acetate 2-[[(2S,3R)-2-(mercaptomethyl)-3…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • BindingDB.org

    • 50041071

  • ChEMBL12

    • CHEMBL273748

  • ChEMBL12 10uM

    • CHEMBL273748

  • ChEMBL19

    • CHEMBL273748

  • PubChem

    • 10107035

  And 1 More

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.04	-0.81	-40.83	1	4	-1	69	266.342	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC01535867
• 11688735
  

  Analogs

  11688736

  

  11688737

  

  44813367

  

  44813370

  

  44823672

  

  Popular Name: 2-[[(2R,3S)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic 2-[[(2R,3S)-3-phenyl-2-(sulfanyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • BindingDB.org

    • 50041071

  • ChEMBL12

    • CHEMBL273748

  • ChEMBL12 10uM

    • CHEMBL273748

  • ChEMBL19

    • CHEMBL273748

  • PubChem

    • 10107035

  And 1 More

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.05	5.43	-44.05	1	4	-1	69	266.342	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	1.05	5.97	-107.93	1	4	-2	69	265.334	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC11688735