| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 5th, 2008 | 25 | Yes |
Popular Name: Trimethylcolchicinate Trimethylcolchicinate
Find On: PubMed — Wikipedia — Google
CAS Number: 3482-37-9
(S)-7-Amino-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
| 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) | 0.12 | 5.38 | -73.48 | 3 | 6 | 0 | 95 | 343.379 | 3 | ↓ |
| Hi High (pH 8-9.5) | 0.12 | 5.19 | -54.3 | 2 | 6 | -1 | 94 | 342.371 | 3 | ↓ |
| Hi High (pH 8-9.5) | 0.12 | 5.24 | -54.12 | 2 | 6 | -1 | 94 | 342.371 | 3 | ↓ |
| Mid Mid (pH 6-8) | 0.12 | 4.47 | -58.42 | 4 | 6 | 1 | 93 | 344.387 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_source | Alkaloid from the above-ground parts of Merendera robusta (Liliaceae) | ZereneX Building Blocks |
| therap | antineoplastic | MicroSource Spectrum |
| biological_use | Cytostatic | IBScreen Bioactives |
| PUBCHEM_PATENT_ID | EP0187547A2; EP0187547B1; EP0659190A1; US4533675; US5037883; US5348946; US5593970; US5606037; WO1994011382A1 | IBM Patent Data |
| mechanism | Inhibitor of microtubule polymerization by binding to tubulin | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 1200 | 0.33 | Functional ≤ 10μM |
| Z80897-1-O | H9 (T-lymphoid Cells) (cluster #1 Of 2), Other | Other | 1300 | 0.33 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 1200 | 0.33 | Functional ≤ 10μM |
| Z80897 | Z80897 | H9 (T-lymphoid Cells) | 1300 | 0.33 | ADME/T ≤ 10μM |
