UCSF

ZINC19203146

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2008 14 Yes

Popular Name: 1-(pyrrolidinocarbonylmethyl)piperazine 1-(pyrrolidinocarbonylmethyl)pip…

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CAS Numbers: 1182708-84-4 , 39890-45-4

Download: MOL2 SDF SMILES Flexibase

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) -0.61 2.54 -33.84 2 4 1 37 198.29 2 ↓
Hi High (pH 8-9.5) -0.61 1.73 -43.78 2 4 1 40 198.29 2 ↓
Hi High (pH 8-9.5) -0.61 0.31 -8.5 1 4 0 36 197.282 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 75-76° Fluorochem
MP 82-84° Oakwood Chemical
Purity 98% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 7), Other Other 1 0.90 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80583 Z80583 Vero (Kidney Cells) 0.6 0.92 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )