NPASS drugs

Drug Information

Drug ID:	NPD7517
Drug Name:	Retapamulin
Molecular Formula:	C30H47NO4S
Canonical SMILES:	C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
Standard InCHI:	InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1
Standard InCHIKey:	STZYTFJPGGDRJD-NHUWBDDWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7517

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	57
0.1-0.2	526
0.2-0.3	4140
0.3-0.4	13420
0.4-0.5	7364
0.5-0.6	5236
0.6-0.7	147
0.7-0.8	0
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
Remote Similarity	0.6822	NPC476952
Remote Similarity	0.68	NPC63511
Remote Similarity	0.6791	NPC470537
Remote Similarity	0.6791	NPC280903
Remote Similarity	0.6769	NPC35037
Remote Similarity	0.6667	NPC119329
Remote Similarity	0.6667	NPC475239
Remote Similarity	0.6638	NPC312637
Remote Similarity	0.6613	NPC195841
Remote Similarity	0.6613	NPC233256
Remote Similarity	0.6591	NPC88190
Remote Similarity	0.6589	NPC135431
Remote Similarity	0.6538	NPC470538
Remote Similarity	0.6538	NPC209252
Remote Similarity	0.6515	NPC475340
Remote Similarity	0.648	NPC86906
Remote Similarity	0.6438	NPC193753
Remote Similarity	0.6438	NPC160222
Remote Similarity	0.6423	NPC476951
Remote Similarity	0.6393	NPC91604
Remote Similarity	0.6385	NPC106479
Remote Similarity	0.6379	NPC167877
Remote Similarity	0.6371	NPC476755
Remote Similarity	0.6341	NPC239768
Remote Similarity	0.6341	NPC128698
Remote Similarity	0.6324	NPC473477
Remote Similarity	0.632	NPC140723
Remote Similarity	0.632	NPC97336
Remote Similarity	0.632	NPC265094
Remote Similarity	0.632	NPC98765
Remote Similarity	0.6316	NPC471109
Remote Similarity	0.6304	NPC317654
Remote Similarity	0.6304	NPC96010
Remote Similarity	0.6296	NPC476504
Remote Similarity	0.6296	NPC238323
Remote Similarity	0.629	NPC474327
Remote Similarity	0.629	NPC224720
Remote Similarity	0.629	NPC476223
Remote Similarity	0.629	NPC476240
Remote Similarity	0.6281	NPC174117
Remote Similarity	0.6281	NPC469599
Remote Similarity	0.6279	NPC473232
Remote Similarity	0.627	NPC212874
Remote Similarity	0.627	NPC255309
Remote Similarity	0.626	NPC220111
Remote Similarity	0.626	NPC28224
Remote Similarity	0.625	NPC469844
Remote Similarity	0.6241	NPC201968
Remote Similarity	0.6231	NPC470534
Remote Similarity	0.6231	NPC79238
Remote Similarity	0.622	NPC96377
Remote Similarity	0.6214	NPC470539
Remote Similarity	0.6212	NPC50694
Remote Similarity	0.621	NPC267921
Remote Similarity	0.621	NPC476274
Remote Similarity	0.6207	NPC329738
Remote Similarity	0.6202	NPC218602
Remote Similarity	0.6202	NPC470536
Remote Similarity	0.6198	NPC303863
Remote Similarity	0.619	NPC474775
Remote Similarity	0.6188	NPC473040
Remote Similarity	0.6186	NPC255176
Remote Similarity	0.6179	NPC475894
Remote Similarity	0.6172	NPC176773
Remote Similarity	0.6172	NPC46981
Remote Similarity	0.6172	NPC59530
Remote Similarity	0.6167	NPC154101
Remote Similarity	0.6167	NPC150383
Remote Similarity	0.616	NPC474348
Remote Similarity	0.6159	NPC476503
Remote Similarity	0.6148	NPC98639
Remote Similarity	0.6143	NPC478136
Remote Similarity	0.6142	NPC235889
Remote Similarity	0.6142	NPC29705
Remote Similarity	0.614	NPC232625
Remote Similarity	0.614	NPC209318
Remote Similarity	0.614	NPC223330
Remote Similarity	0.6136	NPC478137
Remote Similarity	0.6124	NPC470535
Remote Similarity	0.6121	NPC100391
Remote Similarity	0.6116	NPC470224
Remote Similarity	0.6116	NPC294263
Remote Similarity	0.6111	NPC15396
Remote Similarity	0.6111	NPC136289
Remote Similarity	0.6098	NPC200054
Remote Similarity	0.6098	NPC29410
Remote Similarity	0.6094	NPC181265
Remote Similarity	0.609	NPC470540
Remote Similarity	0.609	NPC471398
Remote Similarity	0.608	NPC218383
Remote Similarity	0.6077	NPC241927
Remote Similarity	0.6077	NPC258543
Remote Similarity	0.6074	NPC9714
Remote Similarity	0.6074	NPC96731
Remote Similarity	0.6074	NPC470276
Remote Similarity	0.6063	NPC236390
Remote Similarity	0.6063	NPC221421
Remote Similarity	0.6063	NPC264048
Remote Similarity	0.6061	NPC76660
Remote Similarity	0.6061	NPC276995
Remote Similarity	0.6056	NPC478139
Remote Similarity	0.6053	NPC170038
Remote Similarity	0.6053	NPC51507
Remote Similarity	0.605	NPC254572
Remote Similarity	0.605	NPC48824
Remote Similarity	0.605	NPC56413
Remote Similarity	0.605	NPC250687
Remote Similarity	0.605	NPC294480
Remote Similarity	0.605	NPC229407
Remote Similarity	0.6048	NPC107243
Remote Similarity	0.6048	NPC57416
Remote Similarity	0.6048	NPC292133
Remote Similarity	0.6047	NPC244982
Remote Similarity	0.6047	NPC476756
Remote Similarity	0.6033	NPC250753
Remote Similarity	0.6033	NPC471747
Remote Similarity	0.6032	NPC81530
Remote Similarity	0.6032	NPC39683
Remote Similarity	0.6017	NPC6979
Remote Similarity	0.6016	NPC470016
Remote Similarity	0.6016	NPC317586
Remote Similarity	0.6016	NPC310586
Remote Similarity	0.6016	NPC471293
Remote Similarity	0.6	NPC38471
Remote Similarity	0.6	NPC271387
Remote Similarity	0.6	NPC200580
Remote Similarity	0.6	NPC474724
Remote Similarity	0.6	NPC28864
Remote Similarity	0.6	NPC15413
Remote Similarity	0.6	NPC20479
Remote Similarity	0.6	NPC94881
Remote Similarity	0.6	NPC153792
Remote Similarity	0.6	NPC265275
Remote Similarity	0.6	NPC477854
Remote Similarity	0.6	NPC54689
Remote Similarity	0.6	NPC474793
Remote Similarity	0.6	NPC269267
Remote Similarity	0.6	NPC476276
Remote Similarity	0.6	NPC162459
Remote Similarity	0.6	NPC474679
Remote Similarity	0.6	NPC48886
Remote Similarity	0.6	NPC38296
Remote Similarity	0.6	NPC471038
Remote Similarity	0.6	NPC26270
Remote Similarity	0.6	NPC469845
Remote Similarity	0.6	NPC98837
Remote Similarity	0.6	NPC473155
Remote Similarity	0.5985	NPC118860
Remote Similarity	0.5985	NPC231589
Remote Similarity	0.5985	NPC214797
Remote Similarity	0.5984	NPC473928
Remote Similarity	0.5984	NPC152897
Remote Similarity	0.5984	NPC25750
Remote Similarity	0.5984	NPC204450
Remote Similarity	0.5984	NPC224060
Remote Similarity	0.5984	NPC470656
Remote Similarity	0.5984	NPC195290
Remote Similarity	0.5984	NPC477054
Remote Similarity	0.5984	NPC206810
Remote Similarity	0.5984	NPC56498
Remote Similarity	0.5984	NPC66429
Remote Similarity	0.5984	NPC164551
Remote Similarity	0.5984	NPC470254
Remote Similarity	0.5984	NPC244356
Remote Similarity	0.5984	NPC147272
Remote Similarity	0.5982	NPC476601
Remote Similarity	0.597	NPC474181
Remote Similarity	0.597	NPC145501
Remote Similarity	0.5969	NPC164600
Remote Similarity	0.5969	NPC278628
Remote Similarity	0.5969	NPC236644
Remote Similarity	0.5969	NPC231530
Remote Similarity	0.5969	NPC103172
Remote Similarity	0.5968	NPC125622
Remote Similarity	0.5968	NPC104568
Remote Similarity	0.5968	NPC13949
Remote Similarity	0.5968	NPC228766
Remote Similarity	0.5968	NPC322063
Remote Similarity	0.5968	NPC165528
Remote Similarity	0.5968	NPC256227
Remote Similarity	0.5968	NPC328371
Remote Similarity	0.5968	NPC289140
Remote Similarity	0.5968	NPC42042
Remote Similarity	0.5966	NPC312215
Remote Similarity	0.5966	NPC251808
Remote Similarity	0.5966	NPC474174
Remote Similarity	0.5965	NPC118987
Remote Similarity	0.5956	NPC474006
Remote Similarity	0.5954	NPC41405
Remote Similarity	0.5954	NPC253645
Remote Similarity	0.5954	NPC95920
Remote Similarity	0.5954	NPC474725
Remote Similarity	0.5954	NPC85001
Remote Similarity	0.5954	NPC147835
Remote Similarity	0.5952	NPC477521
Remote Similarity	0.5952	NPC266955
Remote Similarity	0.5952	NPC293866
Remote Similarity	0.5952	NPC476303
Remote Similarity	0.5952	NPC205899
Remote Similarity	0.595	NPC153853

Drug Structure

NPD7517 OpenBabel08211712022D 37 41 0 0 1 0 0 0 0 0999 V2000 -1.4074 -3.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3060 0.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6999 1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3931 3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 0.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -3.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 -0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7343 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1737 -0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2654 1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2181 0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0398 1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 0.6971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6277 1.4233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2267 1.4707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7161 -1.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2688 -0.2237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5558 -0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0398 0.8454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9004 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2183 0.2987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2183 1.9112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5912 2.0217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5912 0.1882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6277 0.7866 0.0000 C 0 0 2 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 -7.1284 -1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 2.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7889 2.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 0.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.4415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2183 3.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 31 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 28 1 0 0 0 0 17 25 1 0 0 0 0 17 36 1 0 0 0 0 18 29 1 1 0 0 0 19 27 1 0 0 0 0 19 30 1 1 0 0 0 20 8 1 1 0 0 0 20 31 1 0 0 0 0 21 9 1 1 0 0 0 21 31 1 0 0 0 0 22 36 1 6 0 0 0 23 26 1 0 0 0 0 23 32 2 0 0 0 0 24 29 1 1 0 0 0 24 35 1 0 0 0 0 25 33 2 0 0 0 0 25 35 1 0 0 0 0 26 29 1 6 0 0 0 26 30 1 0 0 0 0 27 28 1 6 0 0 0 27 34 1 0 0 0 0 28 4 1 6 0 0 0 29 5 1 6 0 0 0 30 12 1 6 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000886
DrugBank	DB01256
ChEMBL	CHEMBL566434
IUPHAR/BPS
PharmaGKB	PA164749341
KEGG Drug
PubChem CID
ChEBI
CAS Number	224452-66-8

Drug Properties

Molecular Weight	517.32
ALogP	-0.2331
MLogP	4.1
XLogP	4.998
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	92.14
RO5 Violation	0