Drug ID:   | NPD3711 |
Drug Name:   | Tedisamil Sesquifumarate |
Molecular Formula:   | C19H32N2.3C4H4O4 |
Canonical SMILES:   | C1CCC2(C1)C1CN(CC2CN(C1)CC1CC1)CC1CC1.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O |
Standard InCHI:   | InChI=1S/C19H32N2.3C4H4O4/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16;3*5-3(6)1-2-4(7)8/h15-18H,1-14H2;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1+ |
Standard InCHIKey:   | AKOBVQZCDIZLOA-LDFLFNBESA-N |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.8113 | NPC201713 |
Remote Similarity | 0.661 | NPC228980 |
Remote Similarity | 0.661 | NPC243635 |
Remote Similarity | 0.661 | NPC151004 |
Remote Similarity | 0.6508 | NPC231129 |
Remote Similarity | 0.6406 | NPC82919 |
Remote Similarity | 0.6154 | NPC21781 |
Remote Similarity | 0.5915 | NPC271640 |
Remote Similarity | 0.5797 | NPC53276 |
Remote Similarity | 0.5733 | NPC17770 |
Remote Similarity | 0.5714 | NPC469970 |
Remote Similarity | 0.5679 | NPC153734 |
Molecular Weight   | 288.26 |
ALogP   | -0.927 |
MLogP   | 3.33 |
XLogP   | 3.706 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 4 |
TPSA   | 6.48 |
RO5 Violation   | 0 |