| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 10 | No |
4-pyridinecarboxylic acid, hydrazide
4-Pyridinecarboxylic acid, hydrazide (9CI)
54-85-3; CPD000059082; Isoniazid; SAM002554904
54-85-3; D00346; Isoniazid (JP16/USP/INN); Laniazid (TN)
54-85-3; Isoniazid; Prestwick_578
CPD000059082; ISONICOTINIC ACID HYDRAZIDE; Isoniazid; SAM002554904
isoniazid; isoniazide; isonicotinate hydrazide
Isonicotinic acid hydrazide, 98+%
Isonicotinic acid hydrazide, 99%
Pyridine-4-carboxylic hydrazide
| 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) | -0.97 | -0.4 | -10.32 | 3 | 4 | 0 | 68 | 137.142 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 169-174? | Alfa-Aesar |
| Melting_Point | 169-174° | Alfa-Aesar |
| MP | 171 - 173 | Enamine Building Blocks |
| MP | 171-173° | Oakwood Chemical |
| MP | 171...173 | Enamine Building Blocks |
| MP | 172 | TCI |
| Mp [°C] | 176 - 177 | Acros Organics |
| ALOGPS_SOLUBILITY | 3.49e+01 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| UniProt Database Links | AAUA_ALCFA; AAUB_ALCFA; AHPC_MYCS2; AHPC_MYCTU; CP2E1_HUMAN; DYR_MYCTU; INHA_MYCBO; INHA_MYCS2; INHA_MYCTU; INIA_MYCTU; INIB_MYCTU; INIC_MYCTU; NAT_MYCBO; NAT_MYCSM; NAT_MYCTU | ChEBI |
| Target | Angiogenesis | Selleck Chemicals |
| Therapy | antibacterial (tuberculostatic) | SMDC Iconix |
| therap | antibacterial, tuberculostatic | MicroSource Spectrum |
| Patent Database Links | EP0933375; EP1031570; EP1085021; EP1356813; EP1690549; EP1752143; EP1754712; EP1757314; EP1760078; EP1803463; EP1832575; EP1839648; EP1884520; GB2258233; GB2368843; US2002048798; US2002110535; US2002127577; US2003028026; US2003096870; US2003105066; US2003 | ChEBI |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; H315: Causes skin irritation | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : I-0066; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER | NIH Clinical Collection via PubChem |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if presen | Acros Organics |
| P phrase | P281: Use personal protective equipment as required | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_6944 | ChEBI |
| 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. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: I-0066; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.70 | ADME/T ≤ 10μM |
| DYR-3-B | Dihydrofolate Reductase (cluster #3 Of 4), Bacterial | Bacteria | 1 | 1.26 | Binding ≤ 10μM |
| Z50309-1-O | Mycobacterium Tuberculosis (cluster #1 Of 1), Other | Other | 300 | 0.91 | Functional ≤ 10μM |
| Z50380-1-O | Mycobacterium Smegmatis (cluster #1 Of 4), Other | Other | 7800 | 0.72 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR_MYCTU | P0A546 | Dihydrofolate Reductase, Myctu | 1 | 1.26 | Binding ≤ 1μM |
| DYR_MYCTU | P0A546 | Dihydrofolate Reductase, Myctu | 1 | 1.26 | Binding ≤ 10μM |
| Z50380 | Z50380 | Mycobacterium Smegmatis | 7800 | 0.72 | Functional ≤ 10μM |
| Z50309 | Z50309 | Mycobacterium Tuberculosis | 300 | 0.91 | Functional ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 10000 | 0.70 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Acetylation |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.