NPASS drugs

Drug Information

Drug ID:	NPD6330
Drug Name:
Molecular Formula:	C25H31NO2
Canonical SMILES:	OC1=N[C@H]2[C@@](C=C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3C(=O)c1ccccc1)C
Standard InCHI:	InChI=1S/C25H31NO2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(27)26-21)18(24)9-10-20(24)23(28)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,26,27)/t17-,18-,19-,20+,21+,24-,25+/m0/s1
Standard InCHIKey:	ZYTQEOWFSVTRLX-QKONGSNMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6330

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.

Range	Similarity Score Range
0-0.1	111
0.1-0.2	933
0.2-0.3	2030
0.3-0.4	7357
0.4-0.5	15343
0.5-0.6	4670
0.6-0.7	416
0.7-0.8	30
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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	0.7826	NPC153007
Intermediate Similarity	0.7594	NPC79698
Intermediate Similarity	0.7364	NPC473573
Intermediate Similarity	0.7339	NPC472700
Intermediate Similarity	0.7339	NPC472699
Intermediate Similarity	0.732	NPC476750
Intermediate Similarity	0.7319	NPC126458
Intermediate Similarity	0.7299	NPC116057
Intermediate Similarity	0.728	NPC472701
Intermediate Similarity	0.728	NPC472695
Intermediate Similarity	0.728	NPC472683
Intermediate Similarity	0.728	NPC472696
Intermediate Similarity	0.7266	NPC473962
Intermediate Similarity	0.7239	NPC109151
Intermediate Similarity	0.7213	NPC476993
Intermediate Similarity	0.7197	NPC476749
Intermediate Similarity	0.7174	NPC472413
Intermediate Similarity	0.7167	NPC185208
Intermediate Similarity	0.7167	NPC219573
Intermediate Similarity	0.7154	NPC246904
Intermediate Similarity	0.712	NPC167336
Intermediate Similarity	0.7107	NPC239185
Intermediate Similarity	0.7097	NPC472691
Intermediate Similarity	0.7097	NPC475939
Intermediate Similarity	0.7097	NPC471829
Intermediate Similarity	0.7097	NPC474866
Intermediate Similarity	0.7063	NPC191215
Intermediate Similarity	0.7063	NPC274089
Intermediate Similarity	0.7059	NPC59677
Intermediate Similarity	0.7049	NPC134882
Remote Similarity	0.6967	NPC265220
Remote Similarity	0.695	NPC183722
Remote Similarity	0.6944	NPC208725
Remote Similarity	0.694	NPC472698
Remote Similarity	0.694	NPC472697
Remote Similarity	0.6935	NPC472879
Remote Similarity	0.6935	NPC109514
Remote Similarity	0.6923	NPC132847
Remote Similarity	0.6917	NPC323420
Remote Similarity	0.6911	NPC75724
Remote Similarity	0.6853	NPC3202
Remote Similarity	0.6846	NPC265513
Remote Similarity	0.6842	NPC470274
Remote Similarity	0.6829	NPC251579
Remote Similarity	0.6829	NPC133135
Remote Similarity	0.6822	NPC470252
Remote Similarity	0.6812	NPC472415
Remote Similarity	0.6809	NPC150863
Remote Similarity	0.6803	NPC260233
Remote Similarity	0.68	NPC474582
Remote Similarity	0.6797	NPC45033
Remote Similarity	0.6786	NPC119326
Remote Similarity	0.6777	NPC188844
Remote Similarity	0.6777	NPC153885
Remote Similarity	0.6777	NPC1682
Remote Similarity	0.6774	NPC49994
Remote Similarity	0.6763	NPC285394
Remote Similarity	0.675	NPC19256
Remote Similarity	0.6746	NPC152718
Remote Similarity	0.6742	NPC470253
Remote Similarity	0.6742	NPC93287
Remote Similarity	0.6723	NPC267262
Remote Similarity	0.6721	NPC289883
Remote Similarity	0.6721	NPC238219
Remote Similarity	0.6719	NPC230677
Remote Similarity	0.6714	NPC472414
Remote Similarity	0.6694	NPC284475
Remote Similarity	0.6694	NPC475023
Remote Similarity	0.6694	NPC475059
Remote Similarity	0.6694	NPC133461
Remote Similarity	0.6692	NPC471721
Remote Similarity	0.6691	NPC220698
Remote Similarity	0.6667	NPC469457
Remote Similarity	0.6667	NPC298115
Remote Similarity	0.6667	NPC218855
Remote Similarity	0.6667	NPC472880
Remote Similarity	0.6667	NPC113307
Remote Similarity	0.6643	NPC280807
Remote Similarity	0.6643	NPC472245
Remote Similarity	0.6642	NPC215419
Remote Similarity	0.6639	NPC475057
Remote Similarity	0.6639	NPC69057
Remote Similarity	0.6639	NPC155232
Remote Similarity	0.6624	NPC93343
Remote Similarity	0.662	NPC470648
Remote Similarity	0.6619	NPC269923
Remote Similarity	0.6619	NPC167323
Remote Similarity	0.6617	NPC471481
Remote Similarity	0.6614	NPC226509
Remote Similarity	0.6604	NPC73644
Remote Similarity	0.6597	NPC316746
Remote Similarity	0.6594	NPC80150
Remote Similarity	0.6594	NPC27833
Remote Similarity	0.6593	NPC188010
Remote Similarity	0.6589	NPC474695
Remote Similarity	0.6585	NPC246757
Remote Similarity	0.6585	NPC291070
Remote Similarity	0.6583	NPC157778
Remote Similarity	0.6573	NPC71271
Remote Similarity	0.6573	NPC472678
Remote Similarity	0.6567	NPC234637
Remote Similarity	0.6567	NPC130591
Remote Similarity	0.6562	NPC247976
Remote Similarity	0.6562	NPC202613
Remote Similarity	0.6561	NPC114808
Remote Similarity	0.6556	NPC473922
Remote Similarity	0.6555	NPC203076
Remote Similarity	0.6552	NPC246913
Remote Similarity	0.6552	NPC42423
Remote Similarity	0.6541	NPC280789
Remote Similarity	0.6536	NPC470579
Remote Similarity	0.6531	NPC203486
Remote Similarity	0.6529	NPC249312
Remote Similarity	0.6525	NPC85511
Remote Similarity	0.6519	NPC274839
Remote Similarity	0.6516	NPC470019
Remote Similarity	0.6512	NPC329282
Remote Similarity	0.6512	NPC469958
Remote Similarity	0.6503	NPC474106
Remote Similarity	0.65	NPC43945
Remote Similarity	0.6496	NPC14326
Remote Similarity	0.6493	NPC287055
Remote Similarity	0.6493	NPC143768
Remote Similarity	0.6493	NPC306977
Remote Similarity	0.6493	NPC242957
Remote Similarity	0.6493	NPC206414
Remote Similarity	0.6489	NPC112903
Remote Similarity	0.6489	NPC249811
Remote Similarity	0.648	NPC247220
Remote Similarity	0.6475	NPC476225
Remote Similarity	0.6475	NPC173413
Remote Similarity	0.6475	NPC472680
Remote Similarity	0.6475	NPC472679
Remote Similarity	0.6475	NPC277277
Remote Similarity	0.6471	NPC123476
Remote Similarity	0.6471	NPC475578
Remote Similarity	0.6471	NPC3210
Remote Similarity	0.6466	NPC474057
Remote Similarity	0.6443	NPC477596
Remote Similarity	0.6438	NPC72915
Remote Similarity	0.6434	NPC478107
Remote Similarity	0.6434	NPC471317
Remote Similarity	0.6434	NPC470649
Remote Similarity	0.6433	NPC275839
Remote Similarity	0.6429	NPC472981
Remote Similarity	0.6419	NPC126516
Remote Similarity	0.6419	NPC329913
Remote Similarity	0.6418	NPC471188
Remote Similarity	0.6417	NPC160339
Remote Similarity	0.6417	NPC307
Remote Similarity	0.6414	NPC478147
Remote Similarity	0.6412	NPC100767
Remote Similarity	0.6412	NPC85560
Remote Similarity	0.6412	NPC185763
Remote Similarity	0.6412	NPC244933
Remote Similarity	0.6412	NPC83409
Remote Similarity	0.6412	NPC37914
Remote Similarity	0.6408	NPC473938
Remote Similarity	0.6403	NPC202015
Remote Similarity	0.6397	NPC93181
Remote Similarity	0.6397	NPC476357
Remote Similarity	0.6393	NPC418308
Remote Similarity	0.6376	NPC477594
Remote Similarity	0.6364	NPC470343
Remote Similarity	0.6364	NPC4974
Remote Similarity	0.6364	NPC472244
Remote Similarity	0.6364	NPC473031
Remote Similarity	0.6357	NPC190663
Remote Similarity	0.6357	NPC190501
Remote Similarity	0.6357	NPC470585
Remote Similarity	0.6357	NPC318552
Remote Similarity	0.635	NPC260886
Remote Similarity	0.6345	NPC51448
Remote Similarity	0.6345	NPC115797
Remote Similarity	0.6343	NPC95126
Remote Similarity	0.6343	NPC475002
Remote Similarity	0.6341	NPC58872
Remote Similarity	0.6341	NPC26224
Remote Similarity	0.634	NPC478040
Remote Similarity	0.6336	NPC471186
Remote Similarity	0.6336	NPC474559
Remote Similarity	0.6328	NPC12730
Remote Similarity	0.6327	NPC472682
Remote Similarity	0.6327	NPC472692
Remote Similarity	0.6325	NPC190567
Remote Similarity	0.6324	NPC326664
Remote Similarity	0.6324	NPC196673
Remote Similarity	0.6323	NPC478039
Remote Similarity	0.6319	NPC470765
Remote Similarity	0.6312	NPC476234
Remote Similarity	0.6309	NPC48929
Remote Similarity	0.6308	NPC329556
Remote Similarity	0.6304	NPC469843
Remote Similarity	0.6303	NPC273758
Remote Similarity	0.6299	NPC311242
Remote Similarity	0.6299	NPC297322
Remote Similarity	0.6299	NPC240042
Remote Similarity	0.6296	NPC66208
Remote Similarity	0.6296	NPC186128
Remote Similarity	0.6294	NPC472681

Drug Structure

NPD6330 OpenBabel08211709092D 29 33 0 0 1 0 0 0 0 0999 V2000 -5.1048 -0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 0.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2384 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 -0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4413 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -3.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0735 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 -1.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 1.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7162 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3830 -1.9529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5372 -0.4879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0741 -1.9532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8455 -0.4878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0003 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9191 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -1.4649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6913 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8470 -1.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 2.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 23 1 0 0 0 0 17 8 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 24 1 6 0 0 0 19 25 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 6 0 0 0 21 25 1 6 0 0 0 21 26 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 24 1 1 6 0 0 0 25 2 1 6 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000414
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	131705
ChEBI
CAS Number

Drug Properties

Molecular Weight	377.24
ALogP	0.675
MLogP	3.88
XLogP	7.055
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	49.66
RO5 Violation	1