NPASS drugs

Drug Information

Drug ID:	NPD7148
Drug Name:
Molecular Formula:	C28H45NO5S
Canonical SMILES:	C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCC(CC2O)N)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
Standard InCHI:	InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18?,20?,21?,22-,24+,25+,26-,27+,28+/m1/s1
Standard InCHIKey:	KPVIXBKIJXZQJX-IJUBVZAWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7148

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	61
0.1-0.2	633
0.2-0.3	4472
0.3-0.4	13837
0.4-0.5	7229
0.5-0.6	4564
0.6-0.7	94
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	0.6942	NPC98765
Remote Similarity	0.6846	NPC475340
Remote Similarity	0.6718	NPC35037
Remote Similarity	0.6694	NPC128698
Remote Similarity	0.6694	NPC239768
Remote Similarity	0.656	NPC233256
Remote Similarity	0.656	NPC195841
Remote Similarity	0.6364	NPC469599
Remote Similarity	0.6349	NPC119329
Remote Similarity	0.6284	NPC193753
Remote Similarity	0.6284	NPC160222
Remote Similarity	0.626	NPC124358
Remote Similarity	0.625	NPC154101
Remote Similarity	0.625	NPC476756
Remote Similarity	0.625	NPC244982
Remote Similarity	0.6241	NPC201359
Remote Similarity	0.624	NPC224720
Remote Similarity	0.624	NPC476223
Remote Similarity	0.624	NPC474327
Remote Similarity	0.624	NPC476240
Remote Similarity	0.623	NPC98639
Remote Similarity	0.622	NPC29705
Remote Similarity	0.622	NPC235889
Remote Similarity	0.6212	NPC106479
Remote Similarity	0.6198	NPC294263
Remote Similarity	0.619	NPC136289
Remote Similarity	0.619	NPC15396
Remote Similarity	0.6179	NPC200054
Remote Similarity	0.6179	NPC29410
Remote Similarity	0.6172	NPC181265
Remote Similarity	0.6167	NPC319021
Remote Similarity	0.616	NPC476274
Remote Similarity	0.616	NPC218383
Remote Similarity	0.6154	NPC329738
Remote Similarity	0.6154	NPC241927
Remote Similarity	0.6154	NPC258543
Remote Similarity	0.6148	NPC303863
Remote Similarity	0.6142	NPC140723
Remote Similarity	0.6142	NPC264048
Remote Similarity	0.6134	NPC255176
Remote Similarity	0.6129	NPC107243
Remote Similarity	0.6129	NPC57416
Remote Similarity	0.6116	NPC250753
Remote Similarity	0.6111	NPC81530
Remote Similarity	0.6098	NPC174117
Remote Similarity	0.6094	NPC310586
Remote Similarity	0.6094	NPC255309
Remote Similarity	0.6087	NPC223330
Remote Similarity	0.6087	NPC209318
Remote Similarity	0.6084	NPC139585
Remote Similarity	0.6083	NPC135005
Remote Similarity	0.608	NPC38471
Remote Similarity	0.608	NPC477854
Remote Similarity	0.608	NPC28864
Remote Similarity	0.608	NPC162459
Remote Similarity	0.608	NPC471038
Remote Similarity	0.608	NPC98837
Remote Similarity	0.608	NPC20479
Remote Similarity	0.608	NPC38296
Remote Similarity	0.6077	NPC469844
Remote Similarity	0.6074	NPC201968
Remote Similarity	0.6066	NPC224060
Remote Similarity	0.6066	NPC244356
Remote Similarity	0.6063	NPC473928
Remote Similarity	0.6063	NPC477054
Remote Similarity	0.6061	NPC118860
Remote Similarity	0.6061	NPC214797
Remote Similarity	0.6061	NPC231589
Remote Similarity	0.605	NPC167877
Remote Similarity	0.6048	NPC104568
Remote Similarity	0.6048	NPC13949
Remote Similarity	0.6047	NPC278628
Remote Similarity	0.6047	NPC231530
Remote Similarity	0.6047	NPC96377
Remote Similarity	0.6045	NPC470540
Remote Similarity	0.6045	NPC50694
Remote Similarity	0.6032	NPC266955
Remote Similarity	0.6032	NPC293866
Remote Similarity	0.6032	NPC477521
Remote Similarity	0.6017	NPC474971
Remote Similarity	0.6016	NPC87927
Remote Similarity	0.6016	NPC236390
Remote Similarity	0.6016	NPC470310
Remote Similarity	0.6015	NPC71348
Remote Similarity	0.6015	NPC170487
Remote Similarity	0.6	NPC294480
Remote Similarity	0.6	NPC164999
Remote Similarity	0.6	NPC475294
Remote Similarity	0.6	NPC59530
Remote Similarity	0.6	NPC56413
Remote Similarity	0.6	NPC475894
Remote Similarity	0.6	NPC23680
Remote Similarity	0.6	NPC10864
Remote Similarity	0.6	NPC474719
Remote Similarity	0.5985	NPC197428
Remote Similarity	0.5984	NPC253886
Remote Similarity	0.5984	NPC477051
Remote Similarity	0.5984	NPC252614
Remote Similarity	0.5984	NPC52899
Remote Similarity	0.5984	NPC121218
Remote Similarity	0.5984	NPC46848
Remote Similarity	0.5984	NPC289148
Remote Similarity	0.5984	NPC163963
Remote Similarity	0.5984	NPC477052
Remote Similarity	0.5984	NPC160506
Remote Similarity	0.5984	NPC477053
Remote Similarity	0.5984	NPC115899
Remote Similarity	0.5983	NPC471037
Remote Similarity	0.5983	NPC245866
Remote Similarity	0.5968	NPC210214
Remote Similarity	0.5968	NPC317586
Remote Similarity	0.5968	NPC470016
Remote Similarity	0.5966	NPC70661
Remote Similarity	0.5966	NPC185638
Remote Similarity	0.5966	NPC155011
Remote Similarity	0.5966	NPC471042
Remote Similarity	0.5954	NPC211224
Remote Similarity	0.5954	NPC94529
Remote Similarity	0.5952	NPC89099
Remote Similarity	0.5952	NPC474793
Remote Similarity	0.5952	NPC474724
Remote Similarity	0.5952	NPC114274
Remote Similarity	0.5952	NPC26270
Remote Similarity	0.5951	NPC473040
Remote Similarity	0.595	NPC474570
Remote Similarity	0.595	NPC128496
Remote Similarity	0.595	NPC54689
Remote Similarity	0.5948	NPC232625
Remote Similarity	0.594	NPC34977
Remote Similarity	0.594	NPC246399
Remote Similarity	0.594	NPC79238
Remote Similarity	0.5938	NPC286519
Remote Similarity	0.5938	NPC304832
Remote Similarity	0.5938	NPC170615
Remote Similarity	0.5938	NPC32577
Remote Similarity	0.5938	NPC114540
Remote Similarity	0.5938	NPC214946
Remote Similarity	0.5938	NPC204450
Remote Similarity	0.5938	NPC476755
Remote Similarity	0.5938	NPC76866
Remote Similarity	0.5938	NPC56498
Remote Similarity	0.5938	NPC195290
Remote Similarity	0.5938	NPC275990
Remote Similarity	0.5938	NPC246736
Remote Similarity	0.5938	NPC155332
Remote Similarity	0.5938	NPC473163
Remote Similarity	0.5938	NPC148628
Remote Similarity	0.5938	NPC88203
Remote Similarity	0.5935	NPC206810
Remote Similarity	0.5935	NPC152897
Remote Similarity	0.5935	NPC470375
Remote Similarity	0.5935	NPC79117
Remote Similarity	0.5935	NPC470224
Remote Similarity	0.5935	NPC470254
Remote Similarity	0.5935	NPC66429
Remote Similarity	0.5935	NPC141497
Remote Similarity	0.5935	NPC170220
Remote Similarity	0.5935	NPC25750
Remote Similarity	0.5935	NPC107674
Remote Similarity	0.5935	NPC470376
Remote Similarity	0.5935	NPC147272
Remote Similarity	0.5929	NPC476601
Remote Similarity	0.5923	NPC265127
Remote Similarity	0.5923	NPC37600
Remote Similarity	0.5923	NPC196528
Remote Similarity	0.592	NPC329910
Remote Similarity	0.592	NPC477853
Remote Similarity	0.592	NPC125622
Remote Similarity	0.592	NPC471039
Remote Similarity	0.592	NPC42042
Remote Similarity	0.592	NPC471153
Remote Similarity	0.592	NPC256227
Remote Similarity	0.592	NPC328371
Remote Similarity	0.5917	NPC128644
Remote Similarity	0.5917	NPC312215
Remote Similarity	0.5917	NPC134197
Remote Similarity	0.5917	NPC33768
Remote Similarity	0.5917	NPC96496
Remote Similarity	0.5915	NPC96010
Remote Similarity	0.5915	NPC317654
Remote Similarity	0.5909	NPC41405
Remote Similarity	0.5909	NPC473994
Remote Similarity	0.5909	NPC218602
Remote Similarity	0.5906	NPC267921
Remote Similarity	0.5906	NPC205899
Remote Similarity	0.5906	NPC287676
Remote Similarity	0.5906	NPC167974
Remote Similarity	0.5902	NPC471896
Remote Similarity	0.5902	NPC46281
Remote Similarity	0.5896	NPC100267
Remote Similarity	0.5896	NPC475524
Remote Similarity	0.5896	NPC76660
Remote Similarity	0.5896	NPC276995
Remote Similarity	0.5891	NPC221421
Remote Similarity	0.5891	NPC277074
Remote Similarity	0.5891	NPC122811
Remote Similarity	0.5891	NPC209298
Remote Similarity	0.5891	NPC474775
Remote Similarity	0.5887	NPC272635
Remote Similarity	0.5887	NPC166906

Drug Structure

NPD7148 OpenBabel08211711362D 39 42 0 0 1 0 0 0 0 0999 V2000 1.1133 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -1.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 -1.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.9397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2856 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2854 -2.7660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0736 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -1.2660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5534 -1.7660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2232 -1.2660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9553 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -1.5321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6428 0.2340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3008 -1.7057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6276 -0.5924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1514 -3.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 -0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 -1.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -1.2660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -4.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0175 -2.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 0.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 1.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 15 23 1 0 0 0 0 15 35 1 0 0 0 0 16 27 1 1 0 0 0 17 25 1 0 0 0 0 17 28 1 1 0 0 0 18 29 1 0 0 0 0 19 24 1 0 0 0 0 19 30 2 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 35 1 0 0 0 0 22 27 1 1 0 0 0 22 34 1 0 0 0 0 23 32 2 0 0 0 0 23 34 1 0 0 0 0 24 27 1 6 0 0 0 24 28 1 0 0 0 0 25 26 1 6 0 0 0 25 33 1 0 0 0 0 26 4 1 1 0 0 0 27 5 1 6 0 0 0 28 11 1 6 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 31 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006515
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	52918381
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.30
ALogP	-1.2708
MLogP	3.77
XLogP	3.512
HDA	6
HBD	3
Rotatable Bonds	13
TPSA	135.15
RO5 Violation	0