| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 22 | Yes |
Popular Name: Letrozole Letrozole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 112809-51-5 , [112809-51-5]
1-[Bis(4-cyanophenyl)methyl]-1,2,4-triazole
1-[Bis-(4-cyanophenyl)methyl]-1,2,4-triazole
112809-51-5; C08163; Letrozole
112809-51-5; D00964; Femara (TN); Letrozole (JAN/USP/INN)
4,4'-((1H-1,2,4-triazol-1-yl)methylene)dibenzonitrile
4,4'-(1H-1,2,4-triazol-1-yl-methylene)-bis(benzonitrile)
4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile
4,4'-(1h-1,2,4-triazol-1-ylmethylene) bis-benzonitrile
4,4'-(1h-1,2,4-triazol-1-ylmethylene)bis-benzonitrile
4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-Benzonitrile Letrozole
4,4'-(1h-1,2,4-triazol-1-ylmethylene)bisbenzonitrile
4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile
4,4_-(1H-1,2,4-Triazol-1-ylmethylene)bisbenzonitrile
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
Benzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-
CGS 20267, Femara, Piroxicam, Letrozole
| 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) | 2.15 | 10.78 | -13.32 | 0 | 5 | 0 | 78 | 285.31 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Antineoplastic agent | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 7.99e-02 g/l | DrugBank-approved |
| Purity | 97% | Fluorochem |
| Purity | 98.5% | APIChem |
| Indications | anticancer, postmenopausal breast cancer | KeyOrganics Bioactives |
| Therapy | antineoplastic | SMDC Iconix |
| biological_use | Antineoplastic agent | IBScreen Bioactives IBScreen Bioactives |
| Target | Aromatase | Selleck Chemicals |
| mechanism | Aromatase inhibitor | ZereneX Building Blocks |
| PUBCHEM_PATENT_ID | EP0882736A1; EP0906115A1; EP0912535A1; EP0914116A1; EP0914116B1; EP0937101A1; EP0937101B1; EP0974584A1; EP0984982A1; EP0998940A1; EP1021204A2; EP1043993A2; EP1054998A1; EP1056453A1; US5795909; US5919815; US5972921; US6013646; US6015789; US6080877; WO19970 | IBM Patent Data |
| Patent Database Links | EP1623713; EP1683523; EP1704863; EP1759734; EP1772452; EP1857111; EP1873258; EP1908463; EP1939204; EP1988098; US2005059672; US2005101646; US2005124621; US2005192310; US2005197339; US2005222153; US2005276812; US2006014745; US2006035945; US2006058304; US200 | ChEBI |
| biological_use | Has been introduced for the adjuvant treatment of hormonally-responsive breast cancer | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01285l | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01285l | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A-3-E | Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 8 | 0.52 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 0.89 | 0.58 | Binding ≤ 1μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 0.89 | 0.58 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| Estrogen biosynthesis |
