NPASS drugs

Drug Information

Drug ID:	NPD5980
Drug Name:	KT-95
Molecular Formula:	C24H29NO4S
Canonical SMILES:	CC(=O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@H]1SC(=O)C)CC1CC1
Standard InCHI:	InChI=1S/C24H29NO4S/c1-13(26)28-19-7-5-16-11-18-17-6-8-20(30-14(2)27)23-24(17,21(16)22(19)29-23)9-10-25(18)12-15-3-4-15/h5,7,15,17-18,20,23H,3-4,6,8-12H2,1-2H3/t17-,18+,20+,23-,24-/m0/s1
Standard InCHIKey:	AWBIHEQMHXXWNX-KEESSRIGSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5980

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	287
0.1-0.2	1413
0.2-0.3	3464
0.3-0.4	8371
0.4-0.5	5550
0.5-0.6	9568
0.6-0.7	2174
0.7-0.8	51
0.8-0.85	6
0.85-0.9	5
0.9-0.95	1
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
High Similarity	0.9171	NPC311781
High Similarity	0.8912	NPC174783
High Similarity	0.8737	NPC67346
High Similarity	0.8643	NPC140577
High Similarity	0.8643	NPC43069
High Similarity	0.855	NPC97086
Intermediate Similarity	0.8458	NPC232533
Intermediate Similarity	0.8454	NPC214629
Intermediate Similarity	0.8382	NPC157958
Intermediate Similarity	0.8366	NPC243483
Intermediate Similarity	0.8205	NPC115906
Intermediate Similarity	0.8155	NPC126211
Intermediate Similarity	0.7778	NPC35680
Intermediate Similarity	0.7767	NPC66909
Intermediate Similarity	0.7662	NPC298339
Intermediate Similarity	0.7538	NPC227683
Intermediate Similarity	0.7536	NPC254045
Intermediate Similarity	0.7536	NPC201055
Intermediate Similarity	0.7536	NPC151470
Intermediate Similarity	0.7536	NPC64576
Intermediate Similarity	0.7512	NPC162694
Intermediate Similarity	0.7487	NPC475780
Intermediate Similarity	0.7476	NPC141440
Intermediate Similarity	0.7404	NPC196231
Intermediate Similarity	0.7395	NPC476500
Intermediate Similarity	0.7381	NPC33256
Intermediate Similarity	0.7336	NPC244191
Intermediate Similarity	0.7333	NPC323443
Intermediate Similarity	0.7333	NPC180756
Intermediate Similarity	0.7317	NPC305847
Intermediate Similarity	0.7282	NPC302449
Intermediate Similarity	0.7264	NPC279665
Intermediate Similarity	0.7204	NPC94499
Intermediate Similarity	0.7163	NPC474427
Intermediate Similarity	0.7156	NPC80472
Intermediate Similarity	0.715	NPC293624
Intermediate Similarity	0.7129	NPC284842
Intermediate Similarity	0.7128	NPC85747
Intermediate Similarity	0.7128	NPC8337
Intermediate Similarity	0.7103	NPC475713
Intermediate Similarity	0.7103	NPC474432
Intermediate Similarity	0.7101	NPC27887
Intermediate Similarity	0.7101	NPC149285
Intermediate Similarity	0.7079	NPC124657
Intermediate Similarity	0.7075	NPC63152
Intermediate Similarity	0.707	NPC73020
Intermediate Similarity	0.707	NPC215098
Intermediate Similarity	0.707	NPC70290
Intermediate Similarity	0.707	NPC124302
Intermediate Similarity	0.707	NPC46744
Intermediate Similarity	0.707	NPC14622
Intermediate Similarity	0.7056	NPC477258
Intermediate Similarity	0.7045	NPC326895
Intermediate Similarity	0.703	NPC3375
Intermediate Similarity	0.703	NPC255607
Intermediate Similarity	0.7018	NPC286135
Intermediate Similarity	0.7014	NPC476495
Intermediate Similarity	0.7014	NPC106840
Intermediate Similarity	0.7014	NPC94687
Intermediate Similarity	0.7005	NPC314100
Intermediate Similarity	0.7005	NPC72788
Intermediate Similarity	0.7005	NPC226652
Intermediate Similarity	0.7005	NPC120671
Remote Similarity	0.6991	NPC83019
Remote Similarity	0.6982	NPC46990
Remote Similarity	0.698	NPC476569
Remote Similarity	0.6976	NPC298071
Remote Similarity	0.6976	NPC474708
Remote Similarity	0.6944	NPC204580
Remote Similarity	0.6941	NPC202771
Remote Similarity	0.6941	NPC328700
Remote Similarity	0.6941	NPC119818
Remote Similarity	0.6941	NPC2173
Remote Similarity	0.6938	NPC220961
Remote Similarity	0.6927	NPC475845
Remote Similarity	0.6927	NPC279768
Remote Similarity	0.6923	NPC241704
Remote Similarity	0.6906	NPC476496
Remote Similarity	0.6901	NPC166979
Remote Similarity	0.6901	NPC237579
Remote Similarity	0.69	NPC476443
Remote Similarity	0.69	NPC133817
Remote Similarity	0.6881	NPC226428
Remote Similarity	0.6881	NPC26353
Remote Similarity	0.6878	NPC132054
Remote Similarity	0.6878	NPC57812
Remote Similarity	0.6878	NPC474324
Remote Similarity	0.6864	NPC475747
Remote Similarity	0.6863	NPC35345
Remote Similarity	0.6857	NPC32154
Remote Similarity	0.6854	NPC230098
Remote Similarity	0.685	NPC10429
Remote Similarity	0.6849	NPC268170
Remote Similarity	0.6845	NPC41689
Remote Similarity	0.6842	NPC475180
Remote Similarity	0.6833	NPC207971
Remote Similarity	0.6829	NPC476432
Remote Similarity	0.6829	NPC24264
Remote Similarity	0.6828	NPC473746
Remote Similarity	0.682	NPC470646
Remote Similarity	0.6802	NPC71821
Remote Similarity	0.6798	NPC38964
Remote Similarity	0.6796	NPC247389
Remote Similarity	0.6784	NPC476579
Remote Similarity	0.6784	NPC474305
Remote Similarity	0.6783	NPC256422
Remote Similarity	0.6782	NPC476572
Remote Similarity	0.678	NPC167546
Remote Similarity	0.678	NPC225774
Remote Similarity	0.678	NPC302527
Remote Similarity	0.678	NPC16805
Remote Similarity	0.678	NPC216092
Remote Similarity	0.6779	NPC302392
Remote Similarity	0.6779	NPC67978
Remote Similarity	0.6779	NPC303581
Remote Similarity	0.6777	NPC474745
Remote Similarity	0.6776	NPC477259
Remote Similarity	0.6776	NPC169387
Remote Similarity	0.6766	NPC99659
Remote Similarity	0.6766	NPC325871
Remote Similarity	0.6765	NPC476220
Remote Similarity	0.6765	NPC160113
Remote Similarity	0.6765	NPC153631
Remote Similarity	0.6763	NPC173149
Remote Similarity	0.6763	NPC179015
Remote Similarity	0.6763	NPC473766
Remote Similarity	0.6763	NPC473753
Remote Similarity	0.6762	NPC222524
Remote Similarity	0.6759	NPC226708
Remote Similarity	0.6749	NPC118804
Remote Similarity	0.6749	NPC106786
Remote Similarity	0.6748	NPC219341
Remote Similarity	0.6746	NPC329992
Remote Similarity	0.6744	NPC208890
Remote Similarity	0.6739	NPC82056
Remote Similarity	0.6736	NPC154922
Remote Similarity	0.6734	NPC475848
Remote Similarity	0.6734	NPC474306
Remote Similarity	0.6732	NPC243509
Remote Similarity	0.6732	NPC59567
Remote Similarity	0.673	NPC474325
Remote Similarity	0.6726	NPC268077
Remote Similarity	0.6716	NPC473368
Remote Similarity	0.6715	NPC210918
Remote Similarity	0.6715	NPC308156
Remote Similarity	0.6714	NPC304675
Remote Similarity	0.6714	NPC308267
Remote Similarity	0.6684	NPC27220
Remote Similarity	0.6683	NPC68619
Remote Similarity	0.6683	NPC33320
Remote Similarity	0.6683	NPC472299
Remote Similarity	0.6682	NPC237044
Remote Similarity	0.6682	NPC475981
Remote Similarity	0.6682	NPC474470
Remote Similarity	0.6682	NPC474746
Remote Similarity	0.6681	NPC55470
Remote Similarity	0.6681	NPC476069
Remote Similarity	0.6667	NPC209865
Remote Similarity	0.6667	NPC474858
Remote Similarity	0.6667	NPC308943
Remote Similarity	0.6667	NPC7059
Remote Similarity	0.6653	NPC476258
Remote Similarity	0.6653	NPC304837
Remote Similarity	0.6651	NPC18306
Remote Similarity	0.6651	NPC210460
Remote Similarity	0.6651	NPC193881
Remote Similarity	0.6651	NPC155264
Remote Similarity	0.6651	NPC255787
Remote Similarity	0.6651	NPC67450
Remote Similarity	0.6651	NPC291742
Remote Similarity	0.6651	NPC294790
Remote Similarity	0.6651	NPC118633
Remote Similarity	0.6651	NPC148693
Remote Similarity	0.6651	NPC309692
Remote Similarity	0.665	NPC139876
Remote Similarity	0.665	NPC471003
Remote Similarity	0.665	NPC21046
Remote Similarity	0.665	NPC472839
Remote Similarity	0.6636	NPC248642
Remote Similarity	0.6636	NPC163867
Remote Similarity	0.6635	NPC329969
Remote Similarity	0.6635	NPC475779
Remote Similarity	0.6635	NPC51404
Remote Similarity	0.6635	NPC144288
Remote Similarity	0.6634	NPC232924
Remote Similarity	0.6634	NPC266753
Remote Similarity	0.6634	NPC477559
Remote Similarity	0.6634	NPC306902
Remote Similarity	0.6634	NPC121615
Remote Similarity	0.6634	NPC160298
Remote Similarity	0.6634	NPC294511
Remote Similarity	0.6634	NPC123153
Remote Similarity	0.6623	NPC61731
Remote Similarity	0.6623	NPC186569
Remote Similarity	0.6621	NPC469816
Remote Similarity	0.6621	NPC469815
Remote Similarity	0.662	NPC474009
Remote Similarity	0.662	NPC126284
Remote Similarity	0.662	NPC99179
Remote Similarity	0.6619	NPC149090

Drug Structure

NPD5980 OpenBabel08211708292D 30 35 0 0 1 0 0 0 0 0999 V2000 0.7846 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6404 -2.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 -1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -2.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 -1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 3.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 -1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -0.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0263 -0.4401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7397 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -1.7602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5019 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -0.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5019 -0.4401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7885 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 3.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 -0.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 2.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -2.2003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 13 28 1 0 0 0 0 14 27 2 0 0 0 0 14 30 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 1 0 0 0 18 11 1 6 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 6 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 1 0 0 0 23 29 1 0 0 0 0 24 9 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB011163
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	427.18
ALogP	0.0603
MLogP	3.44
XLogP	2.267
HDA	5
HBD	0
Rotatable Bonds	8
TPSA	81.14
RO5 Violation	0