Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD3711

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.


  Similar Natural Products

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

Drug Structure

External Identifiers

TTD  
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ChEMBL  
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PubChem CID  
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Drug Properties

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