Drug Information

Drug ID:  NPD6431
Drug Name:  Capreomycin Sulfate
Molecular Formula:  C25H44N14O8.C25H44N14O7.2H2O4S
Canonical SMILES:  OS(=O)(=O)O.OS(=O)(=O)O.NCCCC(CC(=NC[C@@H]1N=C(O)[C@H](CO)N=C(O)[C@@H](N)CN=C([C@@H](N=C(/C(=C/NC(=N)O)/N=C1O)O)C1CCNC(=N)N1)O)O)N.NCCCC(CC(=NC[C@@H]1N=C(O)[C@H](C)N=C(O)[C@@H](N)CN=C([C@@H](N=C(/C(=C/NC(=N)O)/N=C1O)O)C1CCNC(=N)N1)O)O)N
Standard InCHI:  InChI=1S/C25H44N14O8.C25H44N14O7.2H2O4S/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14;1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11;2*1-5(2,3)4/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47);10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46);2*(H2,1,2,3,4)/b15-9-;16-10-;;/t11?,12-,13?,14-,16-,18-;11-,12?,13-,14?,15-,18-;;/m00../s1
Standard InCHIKey:  TUATYNXRYJTQTQ-BVRBKCERSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6431

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
High Similarity 0.9767 NPC216278
Remote Similarity 0.6729 NPC314413
Remote Similarity 0.6729 NPC314398
Remote Similarity 0.6729 NPC239705
Remote Similarity 0.6667 NPC189854
Remote Similarity 0.6667 NPC166242
Remote Similarity 0.6667 NPC62845
Remote Similarity 0.6667 NPC322449
Remote Similarity 0.6667 NPC92874
Remote Similarity 0.6606 NPC325900
Remote Similarity 0.6606 NPC10897
Remote Similarity 0.6392 NPC242077
Remote Similarity 0.6154 NPC259586
Remote Similarity 0.6102 NPC222481
Remote Similarity 0.6102 NPC470621
Remote Similarity 0.5934 NPC323762
Remote Similarity 0.5851 NPC328457
Remote Similarity 0.5833 NPC313813
Remote Similarity 0.5816 NPC191774
Remote Similarity 0.566 NPC275715

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  668.35
ALogP  -6.1924
MLogP  1.79
XLogP  -2.922
HDA  22
HBD  16
Rotatable Bonds  22
TPSA  397.85
RO5 Violation  3