| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 28th, 2005 | 20 | No |
Popular Name: Monastrol Monastrol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 254753-54-3 , 254753-54-3; 329689-23-8 , 329689-23-8
4-(3-Hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
| 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) | 2.41 | 5.13 | -10.78 | 3 | 5 | 0 | 71 | 292.36 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.45 | 3.93 | -38.16 | 2 | 5 | -1 | 71 | 291.352 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Antineoplastic agent | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 6.03e-02 g/l | DrugBank-experimental |
| biological_use | Antineoplastic agent | IBScreen Bioactives |
| PUBCHEM_PATENT_ID | EP0270945A2; US3989648; US4416941; US4937172; US5073462; WO2000007017A2 | IBM Patent Data |
| mechanism | Selective inhibitor of mitotic kinesin Eg5 | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KIF11-1-E | Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7452 | 0.36 | Binding ≤ 10μM |
| KIF11-1-E | Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.35 | Binding ≤ 10μM |
| KIF11-1-E | Kinesin-like Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6100 | 0.37 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 1500 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KIF11_HUMAN | P52732 | Kinesin-like Protein 1, Human | 5470 | 0.37 | Binding ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 1200 | 0.41 | Functional ≤ 10μM |
| KIF11_HUMAN | P52732 | Kinesin-like Protein 1, Human | 6100 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Kinesins | |
| MHC class II antigen presentation |
