Drug Information

Drug ID:  NPD6077
Drug Name:  KW-2149
Molecular Formula:  C24H34N6O8S2
Canonical SMILES:  CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@H]1COC(=N)O)C(=O)C(=C(C2=O)C)NCCSSCCN=C(CC[C@@H](C(=O)O)N)O
Standard InCHI:  InChI=1S/C24H34N6O8S2/c1-11-17(28-6-8-40-39-7-5-27-15(31)4-3-13(25)22(34)35)20(33)16-12(10-38-23(26)36)24(37-2)21-14(29-21)9-30(24)18(16)19(11)32/h12-14,21,28-29H,3-10,25H2,1-2H3,(H2,26,36)(H,27,31)(H,34,35)/t12-,13+,14+,21+,24-/m1/s1
Standard InCHIKey:  BIOSTZMAOGCGSC-CYUGEGSCSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6077

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 0.8527 NPC139867
Intermediate Similarity 0.8175 NPC315011
Remote Similarity 0.6306 NPC473955
Remote Similarity 0.6225 NPC473249
Remote Similarity 0.6159 NPC309525
Remote Similarity 0.6129 NPC133089
Remote Similarity 0.6054 NPC201968
Remote Similarity 0.6028 NPC241394
Remote Similarity 0.5987 NPC313348
Remote Similarity 0.5987 NPC470653
Remote Similarity 0.5987 NPC470654
Remote Similarity 0.5987 NPC475987
Remote Similarity 0.5987 NPC470650
Remote Similarity 0.5976 NPC475342
Remote Similarity 0.5957 NPC128303
Remote Similarity 0.5949 NPC471256
Remote Similarity 0.5944 NPC207820
Remote Similarity 0.5944 NPC15413
Remote Similarity 0.5926 NPC477399
Remote Similarity 0.5926 NPC477401
Remote Similarity 0.5918 NPC471645
Remote Similarity 0.5918 NPC50694
Remote Similarity 0.5912 NPC477400
Remote Similarity 0.5897 NPC307165
Remote Similarity 0.5894 NPC315188
Remote Similarity 0.5867 NPC471261
Remote Similarity 0.586 NPC120335
Remote Similarity 0.5848 NPC477398
Remote Similarity 0.5839 NPC209734
Remote Similarity 0.5839 NPC40663
Remote Similarity 0.5828 NPC11379
Remote Similarity 0.5796 NPC41162
Remote Similarity 0.5787 NPC473000
Remote Similarity 0.5786 NPC476158
Remote Similarity 0.5775 NPC469895
Remote Similarity 0.5762 NPC469899
Remote Similarity 0.5758 NPC77905
Remote Similarity 0.5752 NPC471262
Remote Similarity 0.574 NPC2501
Remote Similarity 0.5724 NPC171734
Remote Similarity 0.5724 NPC470652
Remote Similarity 0.5724 NPC13351
Remote Similarity 0.5723 NPC52748
Remote Similarity 0.5723 NPC316244
Remote Similarity 0.5714 NPC82129
Remote Similarity 0.5714 NPC469901
Remote Similarity 0.5714 NPC476875
Remote Similarity 0.5714 NPC475440
Remote Similarity 0.5705 NPC103391
Remote Similarity 0.5705 NPC247902
Remote Similarity 0.5705 NPC262880
Remote Similarity 0.5705 NPC472536
Remote Similarity 0.5705 NPC259586
Remote Similarity 0.5695 NPC174463
Remote Similarity 0.5686 NPC160688
Remote Similarity 0.5671 NPC315848
Remote Similarity 0.5671 NPC315210
Remote Similarity 0.5669 NPC173173
Remote Similarity 0.5667 NPC470621
Remote Similarity 0.5667 NPC288109
Remote Similarity 0.5667 NPC222481
Remote Similarity 0.5662 NPC236322
Remote Similarity 0.5655 NPC271562
Remote Similarity 0.5646 NPC127578
Remote Similarity 0.5641 NPC471263
Remote Similarity 0.564 NPC473341
Remote Similarity 0.564 NPC122590
Remote Similarity 0.5639 NPC69374
Remote Similarity 0.5639 NPC90476
Remote Similarity 0.5633 NPC469387
Remote Similarity 0.5628 NPC469900
Remote Similarity 0.5625 NPC323720
Remote Similarity 0.5621 NPC230849
Remote Similarity 0.5608 NPC59249
Remote Similarity 0.5603 NPC220234
Remote Similarity 0.56 NPC469423

Drug Structure

External Identifiers

TTD   DIB008931
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  598.19
ALogP  -1.4869
MLogP  2.34
XLogP  -1.914
HDA  14
HBD  7
Rotatable Bonds  22
TPSA  280.4
RO5 Violation  3