Drug Information

Drug ID:  NPD7624
Drug Name:  
Molecular Formula:  C31H43N3O8
Canonical SMILES:  C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)/[C@@H]([C@H](/C=C/C=C(/C(=NC(=CC1=O)C2=O)O)C)OC)OC(=N)O
Standard InCHI:  InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9+,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Standard InCHIKey:  AYUNIORJHRXIBJ-HTLBVUBBSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7624

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 0.9487 NPC473249
High Similarity 0.8718 NPC27413
High Similarity 0.8718 NPC59751
High Similarity 0.8718 NPC271621
Intermediate Similarity 0.8462 NPC5485
Intermediate Similarity 0.8403 NPC316325
Intermediate Similarity 0.8319 NPC315652
Intermediate Similarity 0.8319 NPC7905
Intermediate Similarity 0.8197 NPC473808
Intermediate Similarity 0.813 NPC315915
Intermediate Similarity 0.7886 NPC296361
Intermediate Similarity 0.7377 NPC133729
Intermediate Similarity 0.7333 NPC472616
Intermediate Similarity 0.7273 NPC472615
Intermediate Similarity 0.7259 NPC314361
Intermediate Similarity 0.7073 NPC251330
Remote Similarity 0.6953 NPC471645
Remote Similarity 0.6949 NPC189764
Remote Similarity 0.6949 NPC50902
Remote Similarity 0.6949 NPC233273
Remote Similarity 0.6949 NPC205546
Remote Similarity 0.6891 NPC175614
Remote Similarity 0.6855 NPC154601
Remote Similarity 0.6855 NPC271269
Remote Similarity 0.6846 NPC476190
Remote Similarity 0.6746 NPC307903
Remote Similarity 0.6746 NPC140251
Remote Similarity 0.6718 NPC475642
Remote Similarity 0.6693 NPC175585
Remote Similarity 0.6667 NPC316250
Remote Similarity 0.6667 NPC469865
Remote Similarity 0.6641 NPC477997
Remote Similarity 0.6638 NPC472614
Remote Similarity 0.6622 NPC471674
Remote Similarity 0.6622 NPC201899
Remote Similarity 0.6573 NPC230889
Remote Similarity 0.6565 NPC472536
Remote Similarity 0.6565 NPC103391
Remote Similarity 0.6552 NPC315848
Remote Similarity 0.6552 NPC315210
Remote Similarity 0.6544 NPC315783
Remote Similarity 0.6538 NPC476269
Remote Similarity 0.6533 NPC80738
Remote Similarity 0.6519 NPC314293
Remote Similarity 0.6519 NPC156379
Remote Similarity 0.6519 NPC475383
Remote Similarity 0.6512 NPC122926
Remote Similarity 0.6512 NPC113012
Remote Similarity 0.6496 NPC469494
Remote Similarity 0.6484 NPC474099
Remote Similarity 0.6475 NPC477793
Remote Similarity 0.6475 NPC329919
Remote Similarity 0.6471 NPC236322
Remote Similarity 0.6462 NPC170375
Remote Similarity 0.6462 NPC29501
Remote Similarity 0.6462 NPC21713
Remote Similarity 0.6462 NPC475608
Remote Similarity 0.6444 NPC314482
Remote Similarity 0.6434 NPC298484
Remote Similarity 0.6434 NPC24389
Remote Similarity 0.6434 NPC473578
Remote Similarity 0.6429 NPC474563
Remote Similarity 0.6429 NPC199831
Remote Similarity 0.6429 NPC474828
Remote Similarity 0.6429 NPC474827
Remote Similarity 0.6429 NPC68001
Remote Similarity 0.6423 NPC16709
Remote Similarity 0.6406 NPC315531
Remote Similarity 0.6403 NPC475610
Remote Similarity 0.64 NPC34193
Remote Similarity 0.64 NPC175531
Remote Similarity 0.6385 NPC476290
Remote Similarity 0.6385 NPC469603
Remote Similarity 0.637 NPC314268
Remote Similarity 0.637 NPC477515
Remote Similarity 0.637 NPC313802
Remote Similarity 0.637 NPC241050
Remote Similarity 0.637 NPC67917
Remote Similarity 0.6364 NPC472613
Remote Similarity 0.6364 NPC78189
Remote Similarity 0.6357 NPC475150
Remote Similarity 0.6357 NPC24596
Remote Similarity 0.6349 NPC469598
Remote Similarity 0.6343 NPC6531
Remote Similarity 0.6333 NPC316249
Remote Similarity 0.6331 NPC313173
Remote Similarity 0.6328 NPC201128
Remote Similarity 0.6324 NPC477140
Remote Similarity 0.6324 NPC477143
Remote Similarity 0.6312 NPC110294
Remote Similarity 0.6304 NPC66855
Remote Similarity 0.6299 NPC55336
Remote Similarity 0.629 NPC472162
Remote Similarity 0.629 NPC476344
Remote Similarity 0.629 NPC265662
Remote Similarity 0.6279 NPC315426
Remote Similarity 0.6277 NPC469515
Remote Similarity 0.627 NPC313234
Remote Similarity 0.627 NPC77703
Remote Similarity 0.6269 NPC30196
Remote Similarity 0.626 NPC150041
Remote Similarity 0.625 NPC477000
Remote Similarity 0.625 NPC135121
Remote Similarity 0.625 NPC469958
Remote Similarity 0.625 NPC477001
Remote Similarity 0.6239 NPC161670
Remote Similarity 0.621 NPC195645
Remote Similarity 0.621 NPC180722
Remote Similarity 0.621 NPC165332
Remote Similarity 0.6202 NPC185929
Remote Similarity 0.6202 NPC230677
Remote Similarity 0.619 NPC316730
Remote Similarity 0.6187 NPC316133
Remote Similarity 0.6187 NPC318445
Remote Similarity 0.6187 NPC314629
Remote Similarity 0.6179 NPC116930
Remote Similarity 0.6179 NPC5418
Remote Similarity 0.617 NPC68293
Remote Similarity 0.617 NPC262845
Remote Similarity 0.6167 NPC316186
Remote Similarity 0.6165 NPC60432
Remote Similarity 0.6165 NPC261750
Remote Similarity 0.6165 NPC1111
Remote Similarity 0.6148 NPC472010
Remote Similarity 0.6143 NPC160493
Remote Similarity 0.6134 NPC316426
Remote Similarity 0.6134 NPC315395
Remote Similarity 0.6133 NPC470886
Remote Similarity 0.6124 NPC74035
Remote Similarity 0.6118 NPC477217
Remote Similarity 0.6118 NPC201244
Remote Similarity 0.6111 NPC161855
Remote Similarity 0.6111 NPC101372
Remote Similarity 0.6094 NPC128501
Remote Similarity 0.6094 NPC474244
Remote Similarity 0.6094 NPC473596
Remote Similarity 0.6087 NPC314854
Remote Similarity 0.6087 NPC313911
Remote Similarity 0.608 NPC475503
Remote Similarity 0.6077 NPC472433
Remote Similarity 0.6069 NPC133089
Remote Similarity 0.6067 NPC300912
Remote Similarity 0.6067 NPC473261
Remote Similarity 0.6067 NPC202166
Remote Similarity 0.6067 NPC473262
Remote Similarity 0.6056 NPC317654
Remote Similarity 0.6056 NPC96010
Remote Similarity 0.6047 NPC469895
Remote Similarity 0.6043 NPC160688
Remote Similarity 0.6039 NPC130714
Remote Similarity 0.6033 NPC116231
Remote Similarity 0.6032 NPC4834
Remote Similarity 0.6032 NPC52820
Remote Similarity 0.6032 NPC472166
Remote Similarity 0.6028 NPC470653
Remote Similarity 0.6028 NPC204639
Remote Similarity 0.6028 NPC470654
Remote Similarity 0.6028 NPC36254
Remote Similarity 0.6028 NPC470650
Remote Similarity 0.6017 NPC16488
Remote Similarity 0.6015 NPC72688
Remote Similarity 0.6014 NPC163783
Remote Similarity 0.6014 NPC473683
Remote Similarity 0.6 NPC272050
Remote Similarity 0.6 NPC316401
Remote Similarity 0.6 NPC190663
Remote Similarity 0.6 NPC164393
Remote Similarity 0.6 NPC469739
Remote Similarity 0.6 NPC469604
Remote Similarity 0.5986 NPC99864
Remote Similarity 0.5985 NPC220730
Remote Similarity 0.5985 NPC207820
Remote Similarity 0.5985 NPC470072
Remote Similarity 0.5984 NPC212598
Remote Similarity 0.5984 NPC203627
Remote Similarity 0.5972 NPC316205
Remote Similarity 0.5972 NPC315387
Remote Similarity 0.5971 NPC139867
Remote Similarity 0.5969 NPC152718
Remote Similarity 0.5969 NPC226509
Remote Similarity 0.5966 NPC243618
Remote Similarity 0.5966 NPC70424
Remote Similarity 0.5956 NPC176336
Remote Similarity 0.5954 NPC472749
Remote Similarity 0.5954 NPC472751
Remote Similarity 0.5952 NPC473291
Remote Similarity 0.595 NPC45409
Remote Similarity 0.5944 NPC314282
Remote Similarity 0.5942 NPC200412
Remote Similarity 0.5942 NPC120599
Remote Similarity 0.5942 NPC156336
Remote Similarity 0.594 NPC133625
Remote Similarity 0.594 NPC474725
Remote Similarity 0.5938 NPC475053
Remote Similarity 0.5935 NPC477866
Remote Similarity 0.5935 NPC475995
Remote Similarity 0.5935 NPC474098
Remote Similarity 0.5935 NPC475879
Remote Similarity 0.5935 NPC477865
Remote Similarity 0.5926 NPC295444

Drug Structure

External Identifiers

TTD   DNC000034; DCL000242
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6440175
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  585.31
ALogP  2.2727
MLogP  3.66
XLogP  2.803
HDA  11
HBD  5
Rotatable Bonds  16
TPSA  170.76
RO5 Violation  1