Drug Information

Drug ID:  NPD7193
Drug Name:  
Molecular Formula:  C29H30N2O2
Canonical SMILES:  COc1ccccc1CC(=N)N1C[C@H]2[C@@H](C1)C(CCC2=O)(c1ccccc1)c1ccccc1
Standard InCHI:  InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
Standard InCHIKey:  VWBOQFANCXZMAU-LOSJGSFVSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7193

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 0.7195 NPC324081
Intermediate Similarity 0.7063 NPC471316
Intermediate Similarity 0.7025 NPC325568
Intermediate Similarity 0.7 NPC319320
Intermediate Similarity 0.7 NPC287757
Remote Similarity 0.6994 NPC471396
Remote Similarity 0.6987 NPC283079
Remote Similarity 0.6964 NPC478189
Remote Similarity 0.6959 NPC476443
Remote Similarity 0.6959 NPC133817
Remote Similarity 0.6948 NPC75432
Remote Similarity 0.6946 NPC470019
Remote Similarity 0.6936 NPC475780
Remote Similarity 0.6902 NPC124626
Remote Similarity 0.6879 NPC67080
Remote Similarity 0.6868 NPC115906
Remote Similarity 0.6842 NPC321133
Remote Similarity 0.6832 NPC237227
Remote Similarity 0.6818 NPC471314
Remote Similarity 0.6818 NPC471315
Remote Similarity 0.6813 NPC266425
Remote Similarity 0.679 NPC106606
Remote Similarity 0.6786 NPC90844
Remote Similarity 0.6786 NPC253883
Remote Similarity 0.6786 NPC95075
Remote Similarity 0.6782 NPC22014
Remote Similarity 0.677 NPC470406
Remote Similarity 0.6766 NPC145304
Remote Similarity 0.6766 NPC9373
Remote Similarity 0.6751 NPC14390
Remote Similarity 0.675 NPC118419
Remote Similarity 0.6743 NPC471394
Remote Similarity 0.6743 NPC293164
Remote Similarity 0.6737 NPC281629
Remote Similarity 0.673 NPC206028
Remote Similarity 0.6726 NPC290404
Remote Similarity 0.6722 NPC211713
Remote Similarity 0.6722 NPC88378
Remote Similarity 0.6719 NPC469689
Remote Similarity 0.6719 NPC471031
Remote Similarity 0.6706 NPC219162
Remote Similarity 0.6687 NPC167944
Remote Similarity 0.6687 NPC42793
Remote Similarity 0.6687 NPC231884
Remote Similarity 0.6684 NPC283207
Remote Similarity 0.6667 NPC43275
Remote Similarity 0.6667 NPC328649
Remote Similarity 0.6667 NPC471321
Remote Similarity 0.6667 NPC21425
Remote Similarity 0.6667 NPC214629
Remote Similarity 0.6667 NPC471306
Remote Similarity 0.6648 NPC284842
Remote Similarity 0.6647 NPC233702
Remote Similarity 0.6646 NPC164295
Remote Similarity 0.6646 NPC474610
Remote Similarity 0.6644 NPC186469
Remote Similarity 0.6627 NPC323204
Remote Similarity 0.6627 NPC476444
Remote Similarity 0.6627 NPC476191
Remote Similarity 0.6626 NPC11147
Remote Similarity 0.6623 NPC168050
Remote Similarity 0.6611 NPC474881
Remote Similarity 0.661 NPC153631
Remote Similarity 0.6609 NPC244112
Remote Similarity 0.6608 NPC211296
Remote Similarity 0.6607 NPC247298
Remote Similarity 0.6606 NPC150712
Remote Similarity 0.6604 NPC428300
Remote Similarity 0.659 NPC58661
Remote Similarity 0.659 NPC26601
Remote Similarity 0.6571 NPC323443
Remote Similarity 0.6571 NPC180756
Remote Similarity 0.657 NPC276665
Remote Similarity 0.657 NPC265473
Remote Similarity 0.6566 NPC265335
Remote Similarity 0.6559 NPC473007
Remote Similarity 0.6557 NPC207721
Remote Similarity 0.6554 NPC223207
Remote Similarity 0.6552 NPC56635
Remote Similarity 0.655 NPC7467
Remote Similarity 0.655 NPC130941
Remote Similarity 0.6545 NPC193528
Remote Similarity 0.6543 NPC474200
Remote Similarity 0.6543 NPC258073
Remote Similarity 0.6543 NPC239134
Remote Similarity 0.6543 NPC470392
Remote Similarity 0.6541 NPC99723
Remote Similarity 0.6541 NPC218323
Remote Similarity 0.6538 NPC67978
Remote Similarity 0.6538 NPC303581
Remote Similarity 0.6536 NPC280022
Remote Similarity 0.6536 NPC469505
Remote Similarity 0.6532 NPC326316
Remote Similarity 0.6532 NPC81733
Remote Similarity 0.6529 NPC132771
Remote Similarity 0.6529 NPC245974
Remote Similarity 0.6527 NPC470925
Remote Similarity 0.6527 NPC76312
Remote Similarity 0.6526 NPC196231
Remote Similarity 0.6519 NPC475532
Remote Similarity 0.6517 NPC290755
Remote Similarity 0.6517 NPC304074
Remote Similarity 0.6517 NPC71205
Remote Similarity 0.6517 NPC254700
Remote Similarity 0.6517 NPC471771
Remote Similarity 0.6516 NPC289330
Remote Similarity 0.6516 NPC263835
Remote Similarity 0.6516 NPC160120
Remote Similarity 0.6516 NPC471308
Remote Similarity 0.6516 NPC53596
Remote Similarity 0.6516 NPC17388
Remote Similarity 0.6514 NPC76079
Remote Similarity 0.6509 NPC16188
Remote Similarity 0.6509 NPC80928
Remote Similarity 0.6508 NPC474059
Remote Similarity 0.6506 NPC186647
Remote Similarity 0.6505 NPC298339
Remote Similarity 0.6503 NPC183103
Remote Similarity 0.65 NPC90984
Remote Similarity 0.6497 NPC118804
Remote Similarity 0.6494 NPC114124
Remote Similarity 0.6491 NPC51957
Remote Similarity 0.6491 NPC210437
Remote Similarity 0.6491 NPC16107
Remote Similarity 0.6491 NPC476144
Remote Similarity 0.6491 NPC106295
Remote Similarity 0.6491 NPC144863
Remote Similarity 0.6486 NPC121400
Remote Similarity 0.6484 NPC165285
Remote Similarity 0.6484 NPC164608
Remote Similarity 0.6478 NPC124776
Remote Similarity 0.6477 NPC29647
Remote Similarity 0.6477 NPC170503
Remote Similarity 0.6477 NPC203784
Remote Similarity 0.6477 NPC126519
Remote Similarity 0.6477 NPC146288
Remote Similarity 0.6474 NPC13397
Remote Similarity 0.6471 NPC138083
Remote Similarity 0.6471 NPC299806
Remote Similarity 0.6467 NPC189724
Remote Similarity 0.6467 NPC119652
Remote Similarity 0.6467 NPC308267
Remote Similarity 0.6467 NPC97526
Remote Similarity 0.6467 NPC83289
Remote Similarity 0.6467 NPC314682
Remote Similarity 0.6467 NPC212850
Remote Similarity 0.6467 NPC475421
Remote Similarity 0.6461 NPC160298
Remote Similarity 0.6461 NPC477559
Remote Similarity 0.6461 NPC266753
Remote Similarity 0.6461 NPC232924
Remote Similarity 0.6461 NPC306902
Remote Similarity 0.6458 NPC198401
Remote Similarity 0.6456 NPC255253
Remote Similarity 0.6456 NPC211218
Remote Similarity 0.6452 NPC149285
Remote Similarity 0.6446 NPC194359
Remote Similarity 0.6446 NPC153007
Remote Similarity 0.6446 NPC307401
Remote Similarity 0.6446 NPC225745
Remote Similarity 0.6446 NPC28641
Remote Similarity 0.6444 NPC39103
Remote Similarity 0.6444 NPC186617
Remote Similarity 0.6444 NPC2770
Remote Similarity 0.6443 NPC193906
Remote Similarity 0.6443 NPC23080
Remote Similarity 0.6442 NPC244866
Remote Similarity 0.6441 NPC79328
Remote Similarity 0.6437 NPC8337
Remote Similarity 0.6437 NPC85747
Remote Similarity 0.6433 NPC475839
Remote Similarity 0.6433 NPC2672
Remote Similarity 0.6433 NPC290038
Remote Similarity 0.6429 NPC25648
Remote Similarity 0.6429 NPC188163
Remote Similarity 0.6429 NPC328750
Remote Similarity 0.6429 NPC469954
Remote Similarity 0.6429 NPC213206
Remote Similarity 0.6429 NPC79372
Remote Similarity 0.6429 NPC241055
Remote Similarity 0.6429 NPC474915
Remote Similarity 0.6425 NPC469479
Remote Similarity 0.6424 NPC213122
Remote Similarity 0.6421 NPC473008
Remote Similarity 0.642 NPC41178
Remote Similarity 0.642 NPC123323
Remote Similarity 0.642 NPC57552
Remote Similarity 0.642 NPC216459
Remote Similarity 0.642 NPC138487
Remote Similarity 0.6416 NPC469540
Remote Similarity 0.6416 NPC469539
Remote Similarity 0.6416 NPC478163
Remote Similarity 0.6416 NPC92541
Remote Similarity 0.6415 NPC62101
Remote Similarity 0.6415 NPC95733
Remote Similarity 0.641 NPC246214
Remote Similarity 0.6409 NPC471568
Remote Similarity 0.6409 NPC473693
Remote Similarity 0.6409 NPC86144
Remote Similarity 0.6409 NPC304659

Drug Structure

External Identifiers

TTD   DIB005856
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   107686
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  438.23
ALogP  -1.4576
MLogP  4.21
XLogP  9.894
HDA  3
HBD  1
Rotatable Bonds  7
TPSA  53.39
RO5 Violation  1