Drug Information

Drug ID:  NPD7494
Drug Name:  
Molecular Formula:  C30H41N3O4S2
Canonical SMILES:  O[C@@H]([C@@H](N=C(c1cccc(c1C)O)O)CSc1ccccc1)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=NC(C)(C)C)O
Standard InCHI:  InChI=1S/C30H41N3O4S2/c1-19-22(11-8-12-25(19)34)28(36)31-23(18-39-21-9-6-5-7-10-21)26(35)17-33-16-20-13-14-38-27(20)15-24(33)29(37)32-30(2,3)4/h5-12,20,23-24,26-27,34-35H,13-18H2,1-4H3,(H,31,36)(H,32,37)/t20-,23+,24+,26-,27+/m1/s1
Standard InCHIKey:  ZXCLCEUUOMEPJU-XPZFQKCBSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7494

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 0.7333 NPC86966
Intermediate Similarity 0.7301 NPC128237
Intermediate Similarity 0.7301 NPC83790
Intermediate Similarity 0.7267 NPC112823
Intermediate Similarity 0.7226 NPC477839
Intermediate Similarity 0.719 NPC307020
Intermediate Similarity 0.7105 NPC324702
Remote Similarity 0.689 NPC476989
Remote Similarity 0.6864 NPC473491
Remote Similarity 0.6848 NPC477837
Remote Similarity 0.6848 NPC477838
Remote Similarity 0.6842 NPC38458
Remote Similarity 0.6842 NPC311737
Remote Similarity 0.6821 NPC317254
Remote Similarity 0.6813 NPC89769
Remote Similarity 0.6813 NPC126859
Remote Similarity 0.6813 NPC259665
Remote Similarity 0.6805 NPC476444
Remote Similarity 0.6792 NPC8305
Remote Similarity 0.6792 NPC66177
Remote Similarity 0.6792 NPC268763
Remote Similarity 0.679 NPC132847
Remote Similarity 0.6776 NPC82963
Remote Similarity 0.6747 NPC168861
Remote Similarity 0.6724 NPC326349
Remote Similarity 0.6724 NPC323336
Remote Similarity 0.6706 NPC245974
Remote Similarity 0.6705 NPC476268
Remote Similarity 0.6686 NPC16188
Remote Similarity 0.6648 NPC158277
Remote Similarity 0.6647 NPC68967
Remote Similarity 0.6647 NPC189724
Remote Similarity 0.6647 NPC83289
Remote Similarity 0.6647 NPC212850
Remote Similarity 0.6646 NPC124802
Remote Similarity 0.6646 NPC271808
Remote Similarity 0.6645 NPC283760
Remote Similarity 0.6645 NPC118202
Remote Similarity 0.6644 NPC65855
Remote Similarity 0.6644 NPC292758
Remote Similarity 0.6628 NPC233702
Remote Similarity 0.6624 NPC474862
Remote Similarity 0.6593 NPC137627
Remote Similarity 0.6593 NPC66573
Remote Similarity 0.6591 NPC244336
Remote Similarity 0.6588 NPC247298
Remote Similarity 0.6575 NPC40234
Remote Similarity 0.6568 NPC266741
Remote Similarity 0.6556 NPC294516
Remote Similarity 0.6556 NPC107938
Remote Similarity 0.6545 NPC477526
Remote Similarity 0.6538 NPC268572
Remote Similarity 0.6538 NPC478008
Remote Similarity 0.6536 NPC63931
Remote Similarity 0.6529 NPC81026
Remote Similarity 0.6527 NPC214988
Remote Similarity 0.6524 NPC244866
Remote Similarity 0.6519 NPC134858
Remote Similarity 0.6516 NPC137096
Remote Similarity 0.6494 NPC262166
Remote Similarity 0.6494 NPC202198
Remote Similarity 0.649 NPC474149
Remote Similarity 0.6486 NPC211551
Remote Similarity 0.6486 NPC2314
Remote Similarity 0.6474 NPC476151
Remote Similarity 0.6474 NPC122009
Remote Similarity 0.6471 NPC477637
Remote Similarity 0.6471 NPC106183
Remote Similarity 0.6467 NPC476227
Remote Similarity 0.6467 NPC96224
Remote Similarity 0.6467 NPC473354
Remote Similarity 0.6467 NPC279871
Remote Similarity 0.6467 NPC24101
Remote Similarity 0.6467 NPC153690
Remote Similarity 0.6464 NPC233650
Remote Similarity 0.6464 NPC302597
Remote Similarity 0.6463 NPC326966
Remote Similarity 0.646 NPC29477
Remote Similarity 0.6456 NPC284078
Remote Similarity 0.6453 NPC5462
Remote Similarity 0.645 NPC246303
Remote Similarity 0.6448 NPC89831
Remote Similarity 0.6448 NPC210140
Remote Similarity 0.6448 NPC230611
Remote Similarity 0.6442 NPC478007
Remote Similarity 0.6436 NPC469973
Remote Similarity 0.6433 NPC151197
Remote Similarity 0.6433 NPC323074
Remote Similarity 0.6432 NPC50016
Remote Similarity 0.6429 NPC321285
Remote Similarity 0.6429 NPC14600
Remote Similarity 0.6429 NPC231163
Remote Similarity 0.6429 NPC41473
Remote Similarity 0.6429 NPC312770
Remote Similarity 0.6429 NPC160607
Remote Similarity 0.6429 NPC318591
Remote Similarity 0.6429 NPC280022
Remote Similarity 0.6429 NPC204848
Remote Similarity 0.6424 NPC149379
Remote Similarity 0.6424 NPC471953
Remote Similarity 0.6424 NPC258056
Remote Similarity 0.6424 NPC3202
Remote Similarity 0.642 NPC322366
Remote Similarity 0.642 NPC244509
Remote Similarity 0.6419 NPC323810
Remote Similarity 0.6413 NPC306804
Remote Similarity 0.6413 NPC273755
Remote Similarity 0.641 NPC283468
Remote Similarity 0.6407 NPC64205
Remote Similarity 0.64 NPC103379
Remote Similarity 0.64 NPC477565
Remote Similarity 0.64 NPC142297
Remote Similarity 0.6398 NPC62101
Remote Similarity 0.6398 NPC95733
Remote Similarity 0.6395 NPC44649
Remote Similarity 0.6393 NPC475123
Remote Similarity 0.6393 NPC475204
Remote Similarity 0.6393 NPC90984
Remote Similarity 0.6392 NPC318581
Remote Similarity 0.6392 NPC325544
Remote Similarity 0.6392 NPC477037
Remote Similarity 0.6389 NPC216816
Remote Similarity 0.6389 NPC92191
Remote Similarity 0.6389 NPC59028
Remote Similarity 0.6386 NPC478005
Remote Similarity 0.6386 NPC267237
Remote Similarity 0.6383 NPC476321
Remote Similarity 0.6382 NPC132720
Remote Similarity 0.6378 NPC473402
Remote Similarity 0.6378 NPC159767
Remote Similarity 0.6378 NPC155506
Remote Similarity 0.6378 NPC476751
Remote Similarity 0.6378 NPC136797
Remote Similarity 0.6378 NPC471165
Remote Similarity 0.6374 NPC471680
Remote Similarity 0.6369 NPC5932
Remote Similarity 0.6364 NPC275839
Remote Similarity 0.6364 NPC269750
Remote Similarity 0.6364 NPC194671
Remote Similarity 0.6364 NPC257390
Remote Similarity 0.6359 NPC477638
Remote Similarity 0.6359 NPC477632
Remote Similarity 0.6359 NPC150879
Remote Similarity 0.6358 NPC185838
Remote Similarity 0.6353 NPC323123
Remote Similarity 0.6349 NPC471526
Remote Similarity 0.6348 NPC217801
Remote Similarity 0.6346 NPC154511
Remote Similarity 0.6346 NPC92
Remote Similarity 0.6346 NPC474358
Remote Similarity 0.6346 NPC469663
Remote Similarity 0.6346 NPC247858
Remote Similarity 0.6346 NPC137496
Remote Similarity 0.6346 NPC474387
Remote Similarity 0.6346 NPC257540
Remote Similarity 0.6346 NPC308828
Remote Similarity 0.6343 NPC428
Remote Similarity 0.6343 NPC135538
Remote Similarity 0.6343 NPC24233
Remote Similarity 0.6343 NPC147390
Remote Similarity 0.6343 NPC246587
Remote Similarity 0.6343 NPC476571
Remote Similarity 0.6341 NPC251036
Remote Similarity 0.634 NPC163674
Remote Similarity 0.6339 NPC315388
Remote Similarity 0.6333 NPC241794
Remote Similarity 0.6333 NPC195766
Remote Similarity 0.6333 NPC231705
Remote Similarity 0.6333 NPC206736
Remote Similarity 0.6331 NPC322526
Remote Similarity 0.6331 NPC193528
Remote Similarity 0.6331 NPC471201
Remote Similarity 0.633 NPC283999
Remote Similarity 0.6329 NPC43275
Remote Similarity 0.6328 NPC123011
Remote Similarity 0.6328 NPC256689
Remote Similarity 0.6327 NPC329295
Remote Similarity 0.6325 NPC274732
Remote Similarity 0.6324 NPC130921
Remote Similarity 0.6324 NPC248670
Remote Similarity 0.6321 NPC209865
Remote Similarity 0.6316 NPC294951
Remote Similarity 0.6313 NPC172765
Remote Similarity 0.6313 NPC469817
Remote Similarity 0.6313 NPC110416
Remote Similarity 0.6313 NPC193949
Remote Similarity 0.6313 NPC249797
Remote Similarity 0.6313 NPC295691
Remote Similarity 0.6313 NPC39701
Remote Similarity 0.6313 NPC278799
Remote Similarity 0.6313 NPC127674
Remote Similarity 0.6313 NPC207757
Remote Similarity 0.6313 NPC184026
Remote Similarity 0.6313 NPC204828
Remote Similarity 0.6313 NPC2413
Remote Similarity 0.6313 NPC189266
Remote Similarity 0.6313 NPC276588
Remote Similarity 0.6313 NPC54379
Remote Similarity 0.6313 NPC5238
Remote Similarity 0.6312 NPC109151

Drug Structure

External Identifiers

TTD   DIB015331
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  571.25
ALogP  0.5301
MLogP  3.77
XLogP  5.898
HDA  6
HBD  4
Rotatable Bonds  18
TPSA  159.48
RO5 Violation  1