UCSF

ZINC08035043

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 28th, 2006 5 No

Popular Name: Semicarbazide hydrochloride Semicarbazide hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 563-41-7 , 57-56-7 , [563-41-7]

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) -2.08 -4.34 -8.07 5 4 0 81 75.071 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 170 - 178 Acros Organics
UniProt Database Links 6HN3M_PSEFL; AAUA_ALCFA; AAUB_ALCFA; AOC2_HUMAN; AOC3_BOVIN; AOC3_HUMAN; AOC3_MOUSE; AOC3_PONAB; AOC3_RAT; DTA_ARTSP; NFDA_ARTPS; SRR_ORYSJ ChEBI
Melting_Point ca 176? dec. Alfa-Aesar
Melting_Point ca 176° dec. Alfa-Aesar
Patent Database Links EP1422218; EP1595890; EP1806367; EP1889831; US2002110535; US2003194371; US2004258620; US2007202127; US7273614; WO2005009940; WO2005051954; WO2005082853; WO2005103698; WO2006011024; WO2006100468; WO2007135242 ChEBI
H phrase H351: Suspected of causing cancer Acros Organics
H phrase H351: Suspected of causing cancer; H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage; H301: Toxic if swallowed Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; 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 R25: Toxic if swallowed. Acros Organics
R phrase R25: Toxic if swallowed.; R36/38: Irritating to eyes and skin.; R40: Limited evidence of a carcinogenic effect. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard T: Toxic Acros Organics
PUBCHEM_PATENT_ID US4617048 IBM Patent Data
PUBCHEM_PATENT_ID US5405523 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-7-E Monoamine Oxidase A (cluster #7 Of 8), Eukaryotic Eukaryotes 6700 1.45 Binding ≤ 10μM
AOFB-7-E Monoamine Oxidase B (cluster #7 Of 8), Eukaryotic Eukaryotes 6700 1.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 6.7 2.29 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 6700 1.45 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 6.7 2.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Enzymatic degradation of dopamine by COMT
Enzymatic degradation of Dopamine by monoamine oxidase
Metabolism of serotonin
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2
Norepinephrine Neurotransmitter Release Cycle

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

No pre-computed analogs available. Try a structural similarity search.