| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 29 | No |
Popular Name: Clomiphene Citrate Clomiphene Citrate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 15690-57-0 , 50-41-9 , 911-45-5 , [50-41-9]
2-(4-(2-Chloro-1,2-diphenylvinyl)-phenoxy)-N,N-diethylethanamine
2-(4-[2-Chloro-1,2-diphenylethenyl]phenoxy)-N,N-diethylethanamine
50-41-9; Clomid (TN); Clomifene citrate (JP16); Clomiphene citrate (USP); D00962; Serophene (TN)
50-41-9; Clomiphene citrate (Z,E); Prestwick_757
50-41-9; CPD001317855; Clomid; SAM002699904
911-45-5; Clomifene (INN); Clomifene (TN); Clomiphene; D07726
BAN); Enclomifene (INN); Enclomiphene (USAN); Clomiphene Citrate (FDA
clomifene; clomifeno; clomifenum
CPD001317855; Clomid; SAM002699904; Spectinomycin
INN); Clomifene Citrate (JAN); Clomiphene (BAN)
Isomer B; RMI-16289; MER-41; MRL-41
USAN); Clomifene Citrate (JAN); Clomiphene (BAN)
USP); Enclomifene (INN); Enclomiphene (USAN); Clomifene (BAN
USP); Enclomiphene citrate (USAN)
{2-[4-((E)-2-Chloro-1,2-diphenyl-vinyl)-phenoxy]-ethyl}-diethyl-amine
| 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) | 6.53 | 16.33 | -36.54 | 1 | 2 | 1 | 14 | 406.977 | 9 | ↓ |
| Hi High (pH 8-9.5) | 6.53 | 13.83 | -4.71 | 0 | 2 | 0 | 12 | 405.969 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Antiestrogenic | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 4.14e-04 g/l | DrugBank-approved |
| biological_use | Antiestrogenic | IBScreen Bioactives IBScreen Bioactives |
| Patent Database Links | EP1133996; EP1829534; EP1908463; US2004254182; US2005131005; US2005165039; US2006036098; US2006258661; US2006281761; US2007207222; US2007225229; US2008139630; US7256185; WO2005004807; WO2005005380; WO2005005606; WO2005009949; WO2005025572; WO2005025579; W | ChEBI |
| UniProt Database Links | ESR1_HUMAN; FSHB_HUMAN | ChEBI |
| mechanism | Estrogen antagonist | IBScreen Bioactives |
| biological_use | Gonad stimulant | IBScreen Bioactives |
| mechanism | Gonadotrophin inhibitor | IBScreen Bioactives IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : MZ-3021; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 citric acid | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: MZ-3021; SALT: 1 citric acid; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EBP-1-E | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1 | 0.43 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 8 | 0.39 | Binding ≤ 10μM |
| ERG2-2-F | C-8 Sterol Isomerase (cluster #2 Of 2), Fungal | Fungi | 160 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EBP_HUMAN | Q15125 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human | 1 | 0.43 | Binding ≤ 1μM |
| ERG2_YEAST | P32352 | C-8 Sterol Isomerase, Yeast | 160 | 0.33 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 8 | 0.39 | Binding ≤ 1μM |
| EBP_HUMAN | Q15125 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human | 1 | 0.43 | Binding ≤ 10μM |
| ERG2_YEAST | P32352 | C-8 Sterol Isomerase, Yeast | 160 | 0.33 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 8 | 0.39 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Cholesterol biosynthesis |
