| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 15th, 2005 | 29 | No |
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CAS Numbers: 104195-61-1 , 86639-62-5 , [104195-61-1]
(S)-4-Ethyl-4-hydroxy-10-nitro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
| 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) | 1.96 | -1.4 | -14.46 | 1 | 9 | 0 | 127 | 393.355 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0074256A1; EP0137145A1; EP0538534A1; EP0547165A1; EP0547165B1; EP0565621A1; EP0565621B1; EP0646117A1; EP0963988A2; EP1020468A2; EP1020468A3; US4473692; US4545880; US4604463; US5162532; US5191082; US5200524; US5212317; US5243050; US5247089; US5258516; US | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1-1-E | DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 640 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 640 | 0.30 | Binding ≤ 1μM |
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 640 | 0.30 | Binding ≤ 10μM |
