Drug Information

Drug ID:  NPD5997
Drug Name:  PNU-142633
Molecular Formula:  C24H30N4O3
Canonical SMILES:  CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(CC1)c1ccc(cc1)C(=O)N
Standard InCHI:  InChI=1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30)/t22-/m0/s1
Standard InCHIKey:  PNTVCCRNJOGKGA-QFIPXVFZSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5997

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 0.7418 NPC470317
Intermediate Similarity 0.7405 NPC477998
Intermediate Similarity 0.7337 NPC49184
Intermediate Similarity 0.7333 NPC471743
Intermediate Similarity 0.7318 NPC214626
Intermediate Similarity 0.7318 NPC251212
Intermediate Similarity 0.7318 NPC139085
Intermediate Similarity 0.7317 NPC319645
Intermediate Similarity 0.7222 NPC307640
Intermediate Similarity 0.7222 NPC96901
Intermediate Similarity 0.7207 NPC469915
Intermediate Similarity 0.7181 NPC313293
Intermediate Similarity 0.7143 NPC308197
Intermediate Similarity 0.7135 NPC242000
Intermediate Similarity 0.7134 NPC173295
Intermediate Similarity 0.7097 NPC471742
Intermediate Similarity 0.7083 NPC472241
Intermediate Similarity 0.7071 NPC308943
Intermediate Similarity 0.7066 NPC472243
Intermediate Similarity 0.7056 NPC470971
Intermediate Similarity 0.7051 NPC226143
Intermediate Similarity 0.7049 NPC203202
Intermediate Similarity 0.7049 NPC264482
Intermediate Similarity 0.7026 NPC138830
Intermediate Similarity 0.7026 NPC67904
Intermediate Similarity 0.7022 NPC176983
Intermediate Similarity 0.7011 NPC260075
Intermediate Similarity 0.7 NPC279527
Intermediate Similarity 0.7 NPC105055
Intermediate Similarity 0.7 NPC214960
Intermediate Similarity 0.7 NPC22689
Remote Similarity 0.6985 NPC222561
Remote Similarity 0.697 NPC268077
Remote Similarity 0.6968 NPC322621
Remote Similarity 0.6966 NPC248117
Remote Similarity 0.6959 NPC472242
Remote Similarity 0.6954 NPC314223
Remote Similarity 0.695 NPC285192
Remote Similarity 0.6949 NPC61013
Remote Similarity 0.6927 NPC471197
Remote Similarity 0.6923 NPC100863
Remote Similarity 0.6923 NPC71124
Remote Similarity 0.6919 NPC207971
Remote Similarity 0.6919 NPC186669
Remote Similarity 0.6912 NPC477979
Remote Similarity 0.691 NPC193410
Remote Similarity 0.6906 NPC472114
Remote Similarity 0.6906 NPC472115
Remote Similarity 0.6902 NPC470548
Remote Similarity 0.6897 NPC473329
Remote Similarity 0.6895 NPC21425
Remote Similarity 0.6893 NPC471198
Remote Similarity 0.6893 NPC29285
Remote Similarity 0.689 NPC231382
Remote Similarity 0.6888 NPC5374
Remote Similarity 0.6872 NPC162440
Remote Similarity 0.6862 NPC159963
Remote Similarity 0.6859 NPC316405
Remote Similarity 0.6854 NPC113946
Remote Similarity 0.6852 NPC250476
Remote Similarity 0.6842 NPC473615
Remote Similarity 0.6833 NPC99632
Remote Similarity 0.6833 NPC282339
Remote Similarity 0.6831 NPC472118
Remote Similarity 0.6829 NPC55470
Remote Similarity 0.6829 NPC472245
Remote Similarity 0.6816 NPC478075
Remote Similarity 0.6816 NPC477999
Remote Similarity 0.6806 NPC229484
Remote Similarity 0.6804 NPC254957
Remote Similarity 0.68 NPC329833
Remote Similarity 0.6796 NPC189116
Remote Similarity 0.6793 NPC471648
Remote Similarity 0.6791 NPC218594
Remote Similarity 0.6791 NPC6974
Remote Similarity 0.6791 NPC99043
Remote Similarity 0.6789 NPC259626
Remote Similarity 0.6788 NPC25401
Remote Similarity 0.6788 NPC314098
Remote Similarity 0.6778 NPC474058
Remote Similarity 0.6778 NPC93653
Remote Similarity 0.6777 NPC115588
Remote Similarity 0.6776 NPC223595
Remote Similarity 0.6776 NPC167724
Remote Similarity 0.6776 NPC224970
Remote Similarity 0.6771 NPC292675
Remote Similarity 0.6769 NPC230313
Remote Similarity 0.6769 NPC198205
Remote Similarity 0.6769 NPC21483
Remote Similarity 0.6765 NPC242933
Remote Similarity 0.676 NPC123241
Remote Similarity 0.6748 NPC298449
Remote Similarity 0.674 NPC293458
Remote Similarity 0.674 NPC286871
Remote Similarity 0.6737 NPC2933
Remote Similarity 0.6735 NPC470787
Remote Similarity 0.6735 NPC472540
Remote Similarity 0.6735 NPC245916
Remote Similarity 0.6735 NPC472539
Remote Similarity 0.6728 NPC192533
Remote Similarity 0.6722 NPC471122
Remote Similarity 0.6721 NPC182131
Remote Similarity 0.6719 NPC14994
Remote Similarity 0.6702 NPC473007
Remote Similarity 0.6702 NPC321211
Remote Similarity 0.6701 NPC472542
Remote Similarity 0.6701 NPC472541
Remote Similarity 0.6701 NPC198390
Remote Similarity 0.67 NPC475223
Remote Similarity 0.6687 NPC470343
Remote Similarity 0.6687 NPC472244
Remote Similarity 0.6685 NPC309531
Remote Similarity 0.6685 NPC225319
Remote Similarity 0.6685 NPC472102
Remote Similarity 0.6684 NPC256288
Remote Similarity 0.6667 NPC112752
Remote Similarity 0.6667 NPC122235
Remote Similarity 0.6667 NPC246983
Remote Similarity 0.6667 NPC471124
Remote Similarity 0.6667 NPC476425
Remote Similarity 0.6667 NPC473004
Remote Similarity 0.6667 NPC150863
Remote Similarity 0.6667 NPC311054
Remote Similarity 0.6667 NPC475448
Remote Similarity 0.6667 NPC253476
Remote Similarity 0.6667 NPC472106
Remote Similarity 0.6651 NPC248601
Remote Similarity 0.6649 NPC45389
Remote Similarity 0.6649 NPC97584
Remote Similarity 0.6649 NPC473298
Remote Similarity 0.6633 NPC90358
Remote Similarity 0.6633 NPC107828
Remote Similarity 0.6627 NPC280807
Remote Similarity 0.6627 NPC314431
Remote Similarity 0.6626 NPC285394
Remote Similarity 0.6618 NPC100573
Remote Similarity 0.6618 NPC207873
Remote Similarity 0.6615 NPC22476
Remote Similarity 0.6613 NPC318183
Remote Similarity 0.6605 NPC26285
Remote Similarity 0.6603 NPC244425
Remote Similarity 0.6603 NPC15384
Remote Similarity 0.6601 NPC225400
Remote Similarity 0.6601 NPC477161
Remote Similarity 0.6597 NPC314659
Remote Similarity 0.6596 NPC84347
Remote Similarity 0.6593 NPC320064
Remote Similarity 0.6592 NPC478076
Remote Similarity 0.6591 NPC151171
Remote Similarity 0.6584 NPC41216
Remote Similarity 0.658 NPC160381
Remote Similarity 0.6579 NPC222524
Remote Similarity 0.6578 NPC177261
Remote Similarity 0.6576 NPC299582
Remote Similarity 0.657 NPC159815
Remote Similarity 0.6569 NPC471155
Remote Similarity 0.6569 NPC472538
Remote Similarity 0.6569 NPC470786
Remote Similarity 0.6568 NPC266425
Remote Similarity 0.6567 NPC136573
Remote Similarity 0.6567 NPC176371
Remote Similarity 0.6567 NPC232600
Remote Similarity 0.6566 NPC303214
Remote Similarity 0.6564 NPC473008
Remote Similarity 0.6561 NPC285941
Remote Similarity 0.6561 NPC57051
Remote Similarity 0.6557 NPC472101
Remote Similarity 0.6557 NPC253667
Remote Similarity 0.6557 NPC35510
Remote Similarity 0.6557 NPC472120
Remote Similarity 0.6553 NPC25961
Remote Similarity 0.655 NPC281104
Remote Similarity 0.655 NPC123395
Remote Similarity 0.6546 NPC181928
Remote Similarity 0.6545 NPC197335
Remote Similarity 0.6545 NPC288305
Remote Similarity 0.6541 NPC471652
Remote Similarity 0.6538 NPC36495
Remote Similarity 0.6538 NPC471741
Remote Similarity 0.6537 NPC270241
Remote Similarity 0.6532 NPC471164
Remote Similarity 0.6532 NPC43477
Remote Similarity 0.6531 NPC203628
Remote Similarity 0.6528 NPC52262
Remote Similarity 0.6526 NPC475094
Remote Similarity 0.6524 NPC226794
Remote Similarity 0.6519 NPC36836
Remote Similarity 0.6519 NPC63370
Remote Similarity 0.6515 NPC243626
Remote Similarity 0.651 NPC477159
Remote Similarity 0.6509 NPC472099
Remote Similarity 0.6508 NPC475607
Remote Similarity 0.6508 NPC129624
Remote Similarity 0.6508 NPC476441
Remote Similarity 0.6503 NPC268534
Remote Similarity 0.65 NPC234933
Remote Similarity 0.6495 NPC87391
Remote Similarity 0.6493 NPC77777
Remote Similarity 0.6492 NPC85613
Remote Similarity 0.6489 NPC285622

Drug Structure

External Identifiers

TTD   DIB001834
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  422.23
ALogP  -1.3082
MLogP  3.33
XLogP  1.891
HDA  7
HBD  2
Rotatable Bonds  9
TPSA  87.9
RO5 Violation  0