Drug Information

Drug ID:  NPD5781
Drug Name:  
Molecular Formula:  C23H38N2O5
Canonical SMILES:  CCCCCCC(=NCC(=NC[C@@H]1[C@H]2CC[C@@H]([C@@H]1C/C=CCCCC(=O)O)O2)O)O
Standard InCHI:  InChI=1S/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)/b7-5-/t17-,18+,19+,20-/m1/s1
Standard InCHIKey:  OPZODFCEYJMBAM-OXVBEWKXSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5781

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 0.7087 NPC476344
Intermediate Similarity 0.7075 NPC215988
Intermediate Similarity 0.7071 NPC39290
Intermediate Similarity 0.7071 NPC159369
Intermediate Similarity 0.7009 NPC119329
Remote Similarity 0.6989 NPC474833
Remote Similarity 0.6972 NPC70235
Remote Similarity 0.6893 NPC150041
Remote Similarity 0.6875 NPC474312
Remote Similarity 0.687 NPC470276
Remote Similarity 0.6857 NPC234542
Remote Similarity 0.6852 NPC14537
Remote Similarity 0.6792 NPC473224
Remote Similarity 0.6789 NPC473252
Remote Similarity 0.6789 NPC475918
Remote Similarity 0.6786 NPC476875
Remote Similarity 0.6757 NPC329305
Remote Similarity 0.6742 NPC474812
Remote Similarity 0.6697 NPC74035
Remote Similarity 0.6696 NPC122926
Remote Similarity 0.6696 NPC113012
Remote Similarity 0.6667 NPC15413
Remote Similarity 0.6667 NPC123141
Remote Similarity 0.6638 NPC201968
Remote Similarity 0.6609 NPC50694
Remote Similarity 0.6609 NPC471645
Remote Similarity 0.6609 NPC470540
Remote Similarity 0.6607 NPC473578
Remote Similarity 0.6604 NPC4834
Remote Similarity 0.6577 NPC271562
Remote Similarity 0.6566 NPC477199
Remote Similarity 0.6552 NPC316674
Remote Similarity 0.6522 NPC106479
Remote Similarity 0.6518 NPC171734
Remote Similarity 0.6518 NPC475150
Remote Similarity 0.6514 NPC128501
Remote Similarity 0.6509 NPC475503
Remote Similarity 0.65 NPC476602
Remote Similarity 0.6496 NPC470275
Remote Similarity 0.6486 NPC258130
Remote Similarity 0.6486 NPC86906
Remote Similarity 0.6481 NPC233932
Remote Similarity 0.6455 NPC476877
Remote Similarity 0.6452 NPC43219
Remote Similarity 0.6449 NPC475646
Remote Similarity 0.6441 NPC9714
Remote Similarity 0.6436 NPC475753
Remote Similarity 0.6435 NPC469968
Remote Similarity 0.6435 NPC469865
Remote Similarity 0.6435 NPC80834
Remote Similarity 0.6404 NPC46764
Remote Similarity 0.64 NPC295799
Remote Similarity 0.6383 NPC472966
Remote Similarity 0.6383 NPC86064
Remote Similarity 0.6373 NPC167877
Remote Similarity 0.6355 NPC175614
Remote Similarity 0.6355 NPC476449
Remote Similarity 0.6355 NPC121857
Remote Similarity 0.6348 NPC12270
Remote Similarity 0.6339 NPC476876
Remote Similarity 0.6339 NPC271269
Remote Similarity 0.6339 NPC154601
Remote Similarity 0.6337 NPC475206
Remote Similarity 0.6316 NPC264417
Remote Similarity 0.6316 NPC474725
Remote Similarity 0.6316 NPC217095
Remote Similarity 0.6306 NPC474583
Remote Similarity 0.6306 NPC265094
Remote Similarity 0.6306 NPC474563
Remote Similarity 0.6304 NPC478256
Remote Similarity 0.6303 NPC476956
Remote Similarity 0.63 NPC95478
Remote Similarity 0.63 NPC155670
Remote Similarity 0.63 NPC145748
Remote Similarity 0.6296 NPC167380
Remote Similarity 0.6289 NPC469492
Remote Similarity 0.6289 NPC218817
Remote Similarity 0.6289 NPC11796
Remote Similarity 0.6289 NPC473984
Remote Similarity 0.6286 NPC472264
Remote Similarity 0.6283 NPC475800
Remote Similarity 0.6281 NPC242692
Remote Similarity 0.6263 NPC316844
Remote Similarity 0.625 NPC279537
Remote Similarity 0.625 NPC169328
Remote Similarity 0.625 NPC323532
Remote Similarity 0.624 NPC477793
Remote Similarity 0.624 NPC329919
Remote Similarity 0.6238 NPC227051
Remote Similarity 0.623 NPC472458
Remote Similarity 0.6228 NPC140251
Remote Similarity 0.6228 NPC307903
Remote Similarity 0.6226 NPC470224
Remote Similarity 0.6224 NPC469517
Remote Similarity 0.622 NPC475472
Remote Similarity 0.6218 NPC147707
Remote Similarity 0.6218 NPC471120
Remote Similarity 0.6218 NPC209734
Remote Similarity 0.6218 NPC471117
Remote Similarity 0.6216 NPC475149
Remote Similarity 0.6216 NPC471097
Remote Similarity 0.6214 NPC316629
Remote Similarity 0.6207 NPC329003
Remote Similarity 0.6207 NPC326524
Remote Similarity 0.6207 NPC325550
Remote Similarity 0.6207 NPC79238
Remote Similarity 0.6198 NPC237420
Remote Similarity 0.6198 NPC310467
Remote Similarity 0.6196 NPC209327
Remote Similarity 0.6196 NPC249713
Remote Similarity 0.6196 NPC273508
Remote Similarity 0.619 NPC111585
Remote Similarity 0.619 NPC175628
Remote Similarity 0.619 NPC471896
Remote Similarity 0.619 NPC478004
Remote Similarity 0.619 NPC478003
Remote Similarity 0.619 NPC158388
Remote Similarity 0.619 NPC148414
Remote Similarity 0.6176 NPC52628
Remote Similarity 0.6176 NPC125290
Remote Similarity 0.6176 NPC329738
Remote Similarity 0.6174 NPC218602
Remote Similarity 0.6172 NPC73829
Remote Similarity 0.6172 NPC119794
Remote Similarity 0.6168 NPC477290
Remote Similarity 0.6168 NPC473314
Remote Similarity 0.6167 NPC471118
Remote Similarity 0.6167 NPC471121
Remote Similarity 0.6162 NPC103634
Remote Similarity 0.6162 NPC200446
Remote Similarity 0.6148 NPC315188
Remote Similarity 0.6146 NPC113639
Remote Similarity 0.6146 NPC324762
Remote Similarity 0.614 NPC251330
Remote Similarity 0.6139 NPC470948
Remote Similarity 0.6132 NPC314500
Remote Similarity 0.6132 NPC26888
Remote Similarity 0.6129 NPC199557
Remote Similarity 0.6126 NPC474873
Remote Similarity 0.6126 NPC188785
Remote Similarity 0.6124 NPC76999
Remote Similarity 0.6122 NPC260814
Remote Similarity 0.6122 NPC27949
Remote Similarity 0.6122 NPC39547
Remote Similarity 0.6122 NPC3852
Remote Similarity 0.6122 NPC323249
Remote Similarity 0.6122 NPC192006
Remote Similarity 0.6121 NPC127578
Remote Similarity 0.6117 NPC73038
Remote Similarity 0.6117 NPC325594
Remote Similarity 0.6117 NPC6979
Remote Similarity 0.6106 NPC205176
Remote Similarity 0.61 NPC327002
Remote Similarity 0.61 NPC142163
Remote Similarity 0.61 NPC470241
Remote Similarity 0.6095 NPC477729
Remote Similarity 0.6095 NPC474889
Remote Similarity 0.6095 NPC256902
Remote Similarity 0.6095 NPC118193
Remote Similarity 0.6095 NPC471342
Remote Similarity 0.6095 NPC469866
Remote Similarity 0.6095 NPC97577
Remote Similarity 0.6092 NPC325734
Remote Similarity 0.6092 NPC321030
Remote Similarity 0.6091 NPC475758
Remote Similarity 0.609 NPC82931
Remote Similarity 0.609 NPC172365
Remote Similarity 0.609 NPC210729
Remote Similarity 0.6087 NPC207820
Remote Similarity 0.6082 NPC469514
Remote Similarity 0.608 NPC237286
Remote Similarity 0.6078 NPC165287
Remote Similarity 0.6078 NPC475732
Remote Similarity 0.6078 NPC139566
Remote Similarity 0.6078 NPC100391
Remote Similarity 0.6077 NPC75318
Remote Similarity 0.6077 NPC280941
Remote Similarity 0.6077 NPC235772
Remote Similarity 0.6075 NPC474436
Remote Similarity 0.6075 NPC49776
Remote Similarity 0.6075 NPC63118
Remote Similarity 0.6071 NPC477198
Remote Similarity 0.6068 NPC29501
Remote Similarity 0.6067 NPC320305
Remote Similarity 0.6067 NPC328776
Remote Similarity 0.6066 NPC314992
Remote Similarity 0.6064 NPC318766
Remote Similarity 0.6064 NPC472955
Remote Similarity 0.6061 NPC201225
Remote Similarity 0.6061 NPC327674
Remote Similarity 0.6061 NPC100906
Remote Similarity 0.6061 NPC89128
Remote Similarity 0.6061 NPC209995
Remote Similarity 0.6053 NPC36497
Remote Similarity 0.6053 NPC195841
Remote Similarity 0.6053 NPC472615
Remote Similarity 0.6053 NPC233256
Remote Similarity 0.604 NPC89555
Remote Similarity 0.604 NPC477487
Remote Similarity 0.6038 NPC113989

Drug Structure

External Identifiers

TTD   DIB003203
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5311394
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  422.28
ALogP  -2.7938
MLogP  3.22
XLogP  3.992
HDA  7
HBD  3
Rotatable Bonds  19
TPSA  111.71
RO5 Violation  1