UCSF

ZINC19702600

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2008 14 Yes

Popular Name: 2-PIPERAZINONICOTINONITRILE 2-PIPERAZINONICOTINONITRILE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1185307-06-5 , 151021-42-0 , 84951-44-0 , N/A , [151021-42-0] , [84951-44-0]

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) 0.14 3.36 -43.81 2 4 1 57 189.242 1 ↓
Hi High (pH 8-9.5) 0.14 1.95 -7.96 1 4 0 52 188.234 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 105 - 107 Enamine Building Blocks
MP 105...107 Enamine Building Blocks
MP 108° Oakwood Chemical
melting_point 110 - 112 KeyOrganics
MP 110-112° Matrix Scientific
Mp [°C] 76 - 78 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Purity >95% Matrix Scientific
Hazard C: Corrosive Acros Organics
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H332: Harmful if inhaled; H312: Harmful in contact with skin; H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R34: Causes burns. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 14 0.79 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 14 0.79 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 2000 0.57 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 14 0.79 Binding ≤ 10μM

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