Drug Information

Drug ID:  NPD4045
Drug Name:  Lucanthone
Molecular Formula:  C20H24N2OS
Canonical SMILES:  CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC
Standard InCHI:  InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3
Standard InCHIKey:  FBQPGGIHOFZRGH-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4045

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 0.7724 NPC268534
Intermediate Similarity 0.7655 NPC257490
Intermediate Similarity 0.7586 NPC279385
Intermediate Similarity 0.7586 NPC179605
Intermediate Similarity 0.7534 NPC103292
Intermediate Similarity 0.7517 NPC291962
Intermediate Similarity 0.7517 NPC177684
Intermediate Similarity 0.7517 NPC226143
Intermediate Similarity 0.7466 NPC258531
Intermediate Similarity 0.7466 NPC112373
Intermediate Similarity 0.7466 NPC161956
Intermediate Similarity 0.7303 NPC209389
Intermediate Similarity 0.729 NPC316104
Intermediate Similarity 0.729 NPC162417
Intermediate Similarity 0.7125 NPC2823
Intermediate Similarity 0.7125 NPC471164
Intermediate Similarity 0.7107 NPC83214
Intermediate Similarity 0.7099 NPC136002
Intermediate Similarity 0.7039 NPC192533
Intermediate Similarity 0.7039 NPC470317
Intermediate Similarity 0.702 NPC39818
Remote Similarity 0.6994 NPC470822
Remote Similarity 0.6939 NPC471741
Remote Similarity 0.6923 NPC472245
Remote Similarity 0.6923 NPC172170
Remote Similarity 0.6918 NPC300299
Remote Similarity 0.6914 NPC471574
Remote Similarity 0.6863 NPC254698
Remote Similarity 0.6818 NPC472118
Remote Similarity 0.6811 NPC313293
Remote Similarity 0.6805 NPC117032
Remote Similarity 0.6774 NPC470343
Remote Similarity 0.6774 NPC472244
Remote Similarity 0.6752 NPC150863
Remote Similarity 0.6709 NPC194562
Remote Similarity 0.6709 NPC280807
Remote Similarity 0.6709 NPC314431
Remote Similarity 0.6685 NPC318183
Remote Similarity 0.6685 NPC292265
Remote Similarity 0.6667 NPC472241
Remote Similarity 0.6667 NPC471743
Remote Similarity 0.6644 NPC57051
Remote Similarity 0.6627 NPC478040
Remote Similarity 0.6604 NPC477432
Remote Similarity 0.657 NPC295021
Remote Similarity 0.6548 NPC472242
Remote Similarity 0.6545 NPC472243
Remote Similarity 0.6545 NPC207554
Remote Similarity 0.6543 NPC253476
Remote Similarity 0.6541 NPC471742
Remote Similarity 0.6529 NPC237649
Remote Similarity 0.6529 NPC300596
Remote Similarity 0.6516 NPC475915
Remote Similarity 0.6505 NPC133003
Remote Similarity 0.6503 NPC173295
Remote Similarity 0.65 NPC473417
Remote Similarity 0.6491 NPC144691
Remote Similarity 0.6489 NPC103119
Remote Similarity 0.6455 NPC324091
Remote Similarity 0.645 NPC313850
Remote Similarity 0.6441 NPC469741
Remote Similarity 0.6441 NPC293458
Remote Similarity 0.6438 NPC167336
Remote Similarity 0.642 NPC53044
Remote Similarity 0.6415 NPC322433
Remote Similarity 0.6413 NPC475094
Remote Similarity 0.6407 NPC43477
Remote Similarity 0.6404 NPC138293
Remote Similarity 0.6404 NPC113056
Remote Similarity 0.6395 NPC473329
Remote Similarity 0.6383 NPC135601
Remote Similarity 0.6383 NPC17273
Remote Similarity 0.6383 NPC141612
Remote Similarity 0.638 NPC130655
Remote Similarity 0.6375 NPC58827
Remote Similarity 0.6375 NPC307437
Remote Similarity 0.6375 NPC72473
Remote Similarity 0.6364 NPC61013
Remote Similarity 0.6364 NPC222029
Remote Similarity 0.6347 NPC130251
Remote Similarity 0.6333 NPC214960
Remote Similarity 0.6333 NPC279527
Remote Similarity 0.6328 NPC276085
Remote Similarity 0.6319 NPC40364
Remote Similarity 0.6313 NPC189116
Remote Similarity 0.6298 NPC224970
Remote Similarity 0.6298 NPC223595
Remote Similarity 0.6298 NPC167724
Remote Similarity 0.6296 NPC187231
Remote Similarity 0.6292 NPC248117
Remote Similarity 0.6292 NPC27904
Remote Similarity 0.6287 NPC469560
Remote Similarity 0.6284 NPC252572
Remote Similarity 0.6277 NPC21429
Remote Similarity 0.6271 NPC123241
Remote Similarity 0.627 NPC284775
Remote Similarity 0.6258 NPC126458
Remote Similarity 0.6243 NPC49184
Remote Similarity 0.6236 NPC154478
Remote Similarity 0.6236 NPC36495
Remote Similarity 0.6236 NPC193410
Remote Similarity 0.6233 NPC291610
Remote Similarity 0.623 NPC255909
Remote Similarity 0.6223 NPC470205
Remote Similarity 0.6222 NPC204867
Remote Similarity 0.6222 NPC271797
Remote Similarity 0.6222 NPC21174
Remote Similarity 0.6221 NPC478039
Remote Similarity 0.622 NPC207428
Remote Similarity 0.6218 NPC272458
Remote Similarity 0.6215 NPC84317
Remote Similarity 0.6213 NPC301760
Remote Similarity 0.6213 NPC316202
Remote Similarity 0.6211 NPC252794
Remote Similarity 0.6201 NPC93653
Remote Similarity 0.6199 NPC130797
Remote Similarity 0.6199 NPC314186
Remote Similarity 0.6188 NPC115232
Remote Similarity 0.6186 NPC326422
Remote Similarity 0.6175 NPC471943
Remote Similarity 0.6171 NPC314223
Remote Similarity 0.617 NPC191415
Remote Similarity 0.6168 NPC471123
Remote Similarity 0.6167 NPC99632
Remote Similarity 0.6167 NPC282339
Remote Similarity 0.6159 NPC316746
Remote Similarity 0.6154 NPC182131
Remote Similarity 0.6154 NPC315051
Remote Similarity 0.6149 NPC328877
Remote Similarity 0.6135 NPC328590
Remote Similarity 0.6129 NPC151635
Remote Similarity 0.612 NPC70949
Remote Similarity 0.6118 NPC470301
Remote Similarity 0.6111 NPC472102
Remote Similarity 0.6111 NPC309531
Remote Similarity 0.6108 NPC177261
Remote Similarity 0.6099 NPC471130
Remote Similarity 0.6099 NPC299582
Remote Similarity 0.6093 NPC302790
Remote Similarity 0.6091 NPC272483
Remote Similarity 0.609 NPC313673
Remote Similarity 0.6089 NPC76982
Remote Similarity 0.608 NPC66936
Remote Similarity 0.6077 NPC88970
Remote Similarity 0.6075 NPC470548
Remote Similarity 0.607 NPC317701
Remote Similarity 0.6054 NPC355
Remote Similarity 0.6051 NPC192209
Remote Similarity 0.6051 NPC313449
Remote Similarity 0.6047 NPC314287
Remote Similarity 0.6047 NPC469537
Remote Similarity 0.6043 NPC264482
Remote Similarity 0.6043 NPC203202
Remote Similarity 0.6041 NPC102592
Remote Similarity 0.6041 NPC79356
Remote Similarity 0.604 NPC38262
Remote Similarity 0.604 NPC88115
Remote Similarity 0.6037 NPC122235
Remote Similarity 0.6033 NPC475248
Remote Similarity 0.6033 NPC63047
Remote Similarity 0.6032 NPC73994
Remote Similarity 0.6022 NPC242269
Remote Similarity 0.6021 NPC477003
Remote Similarity 0.602 NPC304203
Remote Similarity 0.6012 NPC119326
Remote Similarity 0.6011 NPC14849
Remote Similarity 0.6 NPC476460
Remote Similarity 0.5989 NPC469726
Remote Similarity 0.5989 NPC329338
Remote Similarity 0.5989 NPC176983
Remote Similarity 0.5989 NPC469529
Remote Similarity 0.598 NPC175916
Remote Similarity 0.5979 NPC473666
Remote Similarity 0.5976 NPC145754
Remote Similarity 0.5969 NPC117027
Remote Similarity 0.5968 NPC6982
Remote Similarity 0.5967 NPC474791
Remote Similarity 0.5966 NPC321617
Remote Similarity 0.5966 NPC109787
Remote Similarity 0.5964 NPC314098
Remote Similarity 0.5957 NPC475607
Remote Similarity 0.5956 NPC328270
Remote Similarity 0.5951 NPC79698
Remote Similarity 0.5951 NPC66699
Remote Similarity 0.595 NPC106118
Remote Similarity 0.5947 NPC283810
Remote Similarity 0.5947 NPC88110
Remote Similarity 0.5947 NPC85613
Remote Similarity 0.5943 NPC470579
Remote Similarity 0.5943 NPC467188
Remote Similarity 0.5943 NPC264589
Remote Similarity 0.5941 NPC122553
Remote Similarity 0.5941 NPC106757
Remote Similarity 0.5938 NPC467063
Remote Similarity 0.5938 NPC97584
Remote Similarity 0.5931 NPC225400
Remote Similarity 0.5928 NPC14994
Remote Similarity 0.5926 NPC186669
Remote Similarity 0.5926 NPC474081
Remote Similarity 0.5924 NPC71132

Drug Structure

External Identifiers

TTD   DAP001003
DrugBank   DB04967
ChEMBL   CHEMBL279014
IUPHAR/BPS  
PharmaGKB   PA164748783
KEGG Drug  
PubChem CID   10180
ChEBI   51052
CAS Number  479-50-5

Drug Properties

Molecular Weight  340.16
ALogP  1.2902
MLogP  3.22
XLogP  4.216
HDA  3
HBD  1
Rotatable Bonds  9
TPSA  57.64
RO5 Violation  0