NPASS drugs

Drug Information

Drug ID:	NPD7646
Drug Name:
Molecular Formula:	C31H53N2O4
Canonical SMILES:	CC(=O)O[C@H]1[C@H](CC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1)[N+]1(C)CCCCC1
Standard InCHI:	InChI=1S/C31H53N2O4/c1-21(34)37-29-27(33(4)14-6-5-7-15-33)19-25-23-9-8-22-18-28(35)26(32-12-16-36-17-13-32)20-31(22,3)24(23)10-11-30(25,29)2/h22-29,35H,5-20H2,1-4H3/q+1/t22-,23?,24?,25?,26-,27-,28-,29-,30-,31-/m0/s1
Standard InCHIKey:	DHYOZTTVCWLBTR-JHKQNVCFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7646

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	94
0.1-0.2	1228
0.2-0.3	12584
0.3-0.4	8911
0.4-0.5	5920
0.5-0.6	2034
0.6-0.7	97
0.7-0.8	22
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	0.7623	NPC476497
Intermediate Similarity	0.7541	NPC476501
Intermediate Similarity	0.75	NPC220111
Intermediate Similarity	0.7479	NPC470594
Intermediate Similarity	0.7479	NPC470593
Intermediate Similarity	0.7345	NPC48127
Intermediate Similarity	0.7345	NPC83047
Intermediate Similarity	0.7345	NPC267217
Intermediate Similarity	0.7345	NPC8009
Intermediate Similarity	0.728	NPC309249
Intermediate Similarity	0.719	NPC99905
Intermediate Similarity	0.719	NPC208118
Intermediate Similarity	0.719	NPC96080
Intermediate Similarity	0.717	NPC312637
Intermediate Similarity	0.7155	NPC139778
Intermediate Similarity	0.7143	NPC476502
Intermediate Similarity	0.7091	NPC292819
Intermediate Similarity	0.7064	NPC155985
Intermediate Similarity	0.7063	NPC212106
Intermediate Similarity	0.7008	NPC476967
Intermediate Similarity	0.7	NPC476955
Intermediate Similarity	0.7	NPC165396
Remote Similarity	0.6975	NPC478137
Remote Similarity	0.696	NPC476503
Remote Similarity	0.6957	NPC36497
Remote Similarity	0.6885	NPC475887
Remote Similarity	0.6855	NPC476504
Remote Similarity	0.6846	NPC262050
Remote Similarity	0.6838	NPC470595
Remote Similarity	0.6833	NPC28224
Remote Similarity	0.6796	NPC109533
Remote Similarity	0.6786	NPC473537
Remote Similarity	0.6757	NPC174117
Remote Similarity	0.6726	NPC252564
Remote Similarity	0.6726	NPC475249
Remote Similarity	0.6724	NPC470596
Remote Similarity	0.6696	NPC289140
Remote Similarity	0.6667	NPC201712
Remote Similarity	0.6667	NPC323180
Remote Similarity	0.6667	NPC66862
Remote Similarity	0.6638	NPC241879
Remote Similarity	0.6609	NPC475518
Remote Similarity	0.6604	NPC175419
Remote Similarity	0.6587	NPC242692
Remote Similarity	0.6583	NPC72753
Remote Similarity	0.6581	NPC475239
Remote Similarity	0.6581	NPC212874
Remote Similarity	0.6574	NPC21035
Remote Similarity	0.6567	NPC474210
Remote Similarity	0.656	NPC475340
Remote Similarity	0.6552	NPC470592
Remote Similarity	0.6549	NPC476903
Remote Similarity	0.65	NPC473994
Remote Similarity	0.6484	NPC473477
Remote Similarity	0.6481	NPC171698
Remote Similarity	0.6481	NPC321340
Remote Similarity	0.6481	NPC270957
Remote Similarity	0.6481	NPC119633
Remote Similarity	0.6475	NPC469968
Remote Similarity	0.6475	NPC80834
Remote Similarity	0.6406	NPC472458
Remote Similarity	0.64	NPC221196
Remote Similarity	0.64	NPC39485
Remote Similarity	0.6393	NPC474459
Remote Similarity	0.6371	NPC135431
Remote Similarity	0.6346	NPC471045
Remote Similarity	0.6341	NPC476498
Remote Similarity	0.6341	NPC474452
Remote Similarity	0.6333	NPC46981
Remote Similarity	0.633	NPC323958
Remote Similarity	0.632	NPC209252
Remote Similarity	0.6311	NPC287764
Remote Similarity	0.6311	NPC472313
Remote Similarity	0.6306	NPC323156
Remote Similarity	0.6286	NPC476176
Remote Similarity	0.6286	NPC220379
Remote Similarity	0.6275	NPC477508
Remote Similarity	0.6271	NPC476755
Remote Similarity	0.625	NPC171658
Remote Similarity	0.625	NPC86906
Remote Similarity	0.624	NPC476499
Remote Similarity	0.621	NPC124358
Remote Similarity	0.6168	NPC73515
Remote Similarity	0.6168	NPC192456
Remote Similarity	0.6154	NPC91604
Remote Similarity	0.6136	NPC237286
Remote Similarity	0.6134	NPC176012
Remote Similarity	0.6132	NPC90839
Remote Similarity	0.6129	NPC34977
Remote Similarity	0.6129	NPC246399
Remote Similarity	0.6121	NPC296936
Remote Similarity	0.6111	NPC61107
Remote Similarity	0.6111	NPC289486
Remote Similarity	0.6106	NPC77756
Remote Similarity	0.6098	NPC253645
Remote Similarity	0.6098	NPC85001
Remote Similarity	0.6098	NPC95920
Remote Similarity	0.6098	NPC147835
Remote Similarity	0.6095	NPC212453
Remote Similarity	0.6091	NPC266651
Remote Similarity	0.6078	NPC109457
Remote Similarity	0.6078	NPC100586
Remote Similarity	0.6078	NPC157422
Remote Similarity	0.6075	NPC261616
Remote Similarity	0.6068	NPC470591
Remote Similarity	0.6068	NPC210157
Remote Similarity	0.6066	NPC317534
Remote Similarity	0.6032	NPC477963
Remote Similarity	0.602	NPC159654
Remote Similarity	0.602	NPC281540
Remote Similarity	0.602	NPC118937
Remote Similarity	0.602	NPC167995
Remote Similarity	0.6016	NPC159367
Remote Similarity	0.6	NPC79238
Remote Similarity	0.6	NPC471083
Remote Similarity	0.6	NPC4209
Remote Similarity	0.6	NPC194750
Remote Similarity	0.6	NPC287638
Remote Similarity	0.6	NPC233274
Remote Similarity	0.5984	NPC55462
Remote Similarity	0.5981	NPC80891
Remote Similarity	0.5981	NPC201276
Remote Similarity	0.598	NPC282454
Remote Similarity	0.5963	NPC60018
Remote Similarity	0.5963	NPC154043
Remote Similarity	0.5963	NPC202688
Remote Similarity	0.5963	NPC93630
Remote Similarity	0.5963	NPC296734
Remote Similarity	0.5962	NPC167702
Remote Similarity	0.5962	NPC74639
Remote Similarity	0.5962	NPC280026
Remote Similarity	0.5954	NPC238323
Remote Similarity	0.5952	NPC477291
Remote Similarity	0.595	NPC97336
Remote Similarity	0.5943	NPC143133
Remote Similarity	0.5943	NPC207010
Remote Similarity	0.5943	NPC298168
Remote Similarity	0.5943	NPC317913
Remote Similarity	0.594	NPC296686
Remote Similarity	0.5938	NPC470538
Remote Similarity	0.5935	NPC25340
Remote Similarity	0.5935	NPC244982
Remote Similarity	0.5935	NPC476756
Remote Similarity	0.5932	NPC474164
Remote Similarity	0.5926	NPC7479
Remote Similarity	0.5926	NPC257296
Remote Similarity	0.5926	NPC248944
Remote Similarity	0.5926	NPC474714
Remote Similarity	0.5922	NPC473279
Remote Similarity	0.592	NPC472359
Remote Similarity	0.5917	NPC108227
Remote Similarity	0.5917	NPC472081
Remote Similarity	0.5917	NPC476839
Remote Similarity	0.5917	NPC475574
Remote Similarity	0.5917	NPC476512
Remote Similarity	0.5917	NPC476838
Remote Similarity	0.5909	NPC111582
Remote Similarity	0.5909	NPC477285
Remote Similarity	0.5909	NPC5280
Remote Similarity	0.5905	NPC212733
Remote Similarity	0.5905	NPC477002
Remote Similarity	0.59	NPC44122
Remote Similarity	0.5897	NPC94582
Remote Similarity	0.5897	NPC57964
Remote Similarity	0.5896	NPC94881
Remote Similarity	0.5896	NPC48886
Remote Similarity	0.5896	NPC265275
Remote Similarity	0.5893	NPC168231
Remote Similarity	0.5888	NPC80089
Remote Similarity	0.5888	NPC243594
Remote Similarity	0.5888	NPC31031
Remote Similarity	0.5888	NPC224802
Remote Similarity	0.5888	NPC185465
Remote Similarity	0.5888	NPC34046
Remote Similarity	0.5888	NPC324700
Remote Similarity	0.5888	NPC199965
Remote Similarity	0.5888	NPC476732
Remote Similarity	0.5888	NPC171426
Remote Similarity	0.5887	NPC287885
Remote Similarity	0.5882	NPC124384
Remote Similarity	0.5877	NPC135005
Remote Similarity	0.5872	NPC190940
Remote Similarity	0.5872	NPC149908
Remote Similarity	0.5872	NPC45906
Remote Similarity	0.5872	NPC58631
Remote Similarity	0.5872	NPC288415
Remote Similarity	0.5872	NPC81006
Remote Similarity	0.5872	NPC31313
Remote Similarity	0.5872	NPC48756
Remote Similarity	0.5872	NPC280781
Remote Similarity	0.5868	NPC470029
Remote Similarity	0.5868	NPC114700
Remote Similarity	0.5868	NPC134967
Remote Similarity	0.5868	NPC310138
Remote Similarity	0.5856	NPC473336
Remote Similarity	0.5856	NPC471044
Remote Similarity	0.5856	NPC227260
Remote Similarity	0.5854	NPC258130
Remote Similarity	0.5847	NPC237071
Remote Similarity	0.5847	NPC203434

Drug Structure

NPD7646 OpenBabel08211712022D 38 43 0 0 1 0 0 0 0 0999 V2000 0.1487 2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -2.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8960 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1015 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -2.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -2.4548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8506 -1.4726 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7012 -0.9816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.9815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2517 -1.4727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2517 -2.4548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8506 0.4911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5517 -1.4726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1019 -0.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 0.4907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8396 1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 -2.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8956 -0.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6789 -2.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 33 1 0 0 0 0 16 36 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 25 1 0 0 0 0 20 31 1 0 0 0 0 21 34 2 0 0 0 0 21 37 1 0 0 0 0 22 31 1 6 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 26 20 1 6 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 19 1 6 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 28 35 1 1 0 0 0 29 30 1 6 0 0 0 29 37 1 0 0 0 0 30 2 1 6 0 0 0 31 3 1 6 0 0 0 35 38 1 0 0 0 0 M CHG 1 33 1 M END $$$$

External Identifiers

TTD	DIB014459
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	131901
ChEBI
CAS Number

Drug Properties

Molecular Weight	517.40
ALogP	-1.7536
MLogP	4.21
XLogP	4.773
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	59
RO5 Violation	0