NPASS drugs

Drug Information

Drug ID:	NPD6998
Drug Name:	U-103017
Molecular Formula:	C28H28N2O5S
Canonical SMILES:	N#Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(c1c(=O)oc2c(c1O)CCCCCC2)C1CC1
Standard InCHI:	InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2
Standard InCHIKey:	VCYQENLVFRTJIC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6998

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	172
0.1-0.2	1083
0.2-0.3	3325
0.3-0.4	9136
0.4-0.5	15539
0.5-0.6	1617
0.6-0.7	18
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	0.6609	NPC36836
Remote Similarity	0.6609	NPC63370
Remote Similarity	0.6452	NPC229353
Remote Similarity	0.6412	NPC190945
Remote Similarity	0.6358	NPC122235
Remote Similarity	0.6286	NPC322283
Remote Similarity	0.622	NPC477432
Remote Similarity	0.6209	NPC474689
Remote Similarity	0.6164	NPC150323
Remote Similarity	0.6164	NPC130931
Remote Similarity	0.6159	NPC101372
Remote Similarity	0.6111	NPC226794
Remote Similarity	0.6098	NPC58827
Remote Similarity	0.6098	NPC72473
Remote Similarity	0.6098	NPC307437
Remote Similarity	0.6074	NPC474926
Remote Similarity	0.6	NPC114808
Remote Similarity	0.6	NPC313850
Remote Similarity	0.5989	NPC36495
Remote Similarity	0.5977	NPC478040
Remote Similarity	0.5976	NPC470343
Remote Similarity	0.5976	NPC472244
Remote Similarity	0.5965	NPC159722
Remote Similarity	0.5965	NPC316574
Remote Similarity	0.5948	NPC156648
Remote Similarity	0.5946	NPC313375
Remote Similarity	0.5946	NPC314725
Remote Similarity	0.5943	NPC282578
Remote Similarity	0.5934	NPC123241
Remote Similarity	0.593	NPC476256
Remote Similarity	0.593	NPC319645
Remote Similarity	0.593	NPC476205
Remote Similarity	0.593	NPC476212
Remote Similarity	0.593	NPC259791
Remote Similarity	0.593	NPC181527
Remote Similarity	0.593	NPC476206
Remote Similarity	0.593	NPC476207
Remote Similarity	0.593	NPC476257
Remote Similarity	0.593	NPC476129
Remote Similarity	0.5924	NPC293458
Remote Similarity	0.592	NPC472241
Remote Similarity	0.5909	NPC477556
Remote Similarity	0.5909	NPC472242
Remote Similarity	0.5902	NPC263709
Remote Similarity	0.5902	NPC97380
Remote Similarity	0.5902	NPC310403
Remote Similarity	0.5902	NPC148468
Remote Similarity	0.5902	NPC243673
Remote Similarity	0.5902	NPC63210
Remote Similarity	0.5902	NPC193410
Remote Similarity	0.59	NPC108804
Remote Similarity	0.59	NPC476218
Remote Similarity	0.5899	NPC242000
Remote Similarity	0.5896	NPC314252
Remote Similarity	0.5896	NPC472243
Remote Similarity	0.5896	NPC181526
Remote Similarity	0.5893	NPC316746
Remote Similarity	0.5892	NPC189116
Remote Similarity	0.5886	NPC308197
Remote Similarity	0.5882	NPC253476
Remote Similarity	0.5879	NPC205946
Remote Similarity	0.5875	NPC476440
Remote Similarity	0.5873	NPC21752
Remote Similarity	0.5873	NPC210415
Remote Similarity	0.5873	NPC276993
Remote Similarity	0.5873	NPC298851
Remote Similarity	0.5873	NPC181138
Remote Similarity	0.5873	NPC293255
Remote Similarity	0.5872	NPC77992
Remote Similarity	0.587	NPC474058
Remote Similarity	0.587	NPC248117
Remote Similarity	0.5864	NPC243059
Remote Similarity	0.5864	NPC280827
Remote Similarity	0.586	NPC52059
Remote Similarity	0.586	NPC470069
Remote Similarity	0.5847	NPC61013
Remote Similarity	0.5847	NPC211525
Remote Similarity	0.5847	NPC153694
Remote Similarity	0.5838	NPC199737
Remote Similarity	0.5833	NPC99043
Remote Similarity	0.5833	NPC472245
Remote Similarity	0.5833	NPC194562
Remote Similarity	0.5833	NPC218594
Remote Similarity	0.5821	NPC108847
Remote Similarity	0.582	NPC126676
Remote Similarity	0.582	NPC469671
Remote Similarity	0.5818	NPC317758
Remote Similarity	0.581	NPC237649
Remote Similarity	0.581	NPC300596
Remote Similarity	0.5806	NPC292143
Remote Similarity	0.5806	NPC139506
Remote Similarity	0.5806	NPC281604
Remote Similarity	0.5805	NPC242933
Remote Similarity	0.5798	NPC167724
Remote Similarity	0.5798	NPC224970
Remote Similarity	0.5798	NPC223595
Remote Similarity	0.5795	NPC97584
Remote Similarity	0.5789	NPC474473
Remote Similarity	0.5789	NPC307640
Remote Similarity	0.5787	NPC478039
Remote Similarity	0.5787	NPC470579
Remote Similarity	0.5781	NPC186669
Remote Similarity	0.5781	NPC315631
Remote Similarity	0.578	NPC287358
Remote Similarity	0.5779	NPC477251
Remote Similarity	0.5774	NPC103605
Remote Similarity	0.5774	NPC81092
Remote Similarity	0.5771	NPC316202
Remote Similarity	0.5771	NPC43477
Remote Similarity	0.5767	NPC474223
Remote Similarity	0.5767	NPC475827
Remote Similarity	0.5767	NPC288430
Remote Similarity	0.5763	NPC323798
Remote Similarity	0.5756	NPC470441
Remote Similarity	0.5756	NPC173295
Remote Similarity	0.5753	NPC472121
Remote Similarity	0.5749	NPC314278
Remote Similarity	0.5746	NPC314223
Remote Similarity	0.5745	NPC182131
Remote Similarity	0.5745	NPC314861
Remote Similarity	0.5744	NPC470317
Remote Similarity	0.5741	NPC64340
Remote Similarity	0.5738	NPC161827
Remote Similarity	0.5732	NPC319579
Remote Similarity	0.5729	NPC474059
Remote Similarity	0.5729	NPC5630
Remote Similarity	0.5723	NPC192533
Remote Similarity	0.5706	NPC314473
Remote Similarity	0.5706	NPC314098
Remote Similarity	0.57	NPC203628
Remote Similarity	0.57	NPC475411
Remote Similarity	0.5699	NPC27904
Remote Similarity	0.5698	NPC259678
Remote Similarity	0.5697	NPC160493
Remote Similarity	0.5693	NPC198205
Remote Similarity	0.5693	NPC21483
Remote Similarity	0.5691	NPC241392
Remote Similarity	0.5687	NPC205652
Remote Similarity	0.5686	NPC311054
Remote Similarity	0.5686	NPC112752
Remote Similarity	0.5685	NPC49184
Remote Similarity	0.5684	NPC471778
Remote Similarity	0.5682	NPC314113
Remote Similarity	0.568	NPC328590
Remote Similarity	0.568	NPC150863
Remote Similarity	0.5678	NPC316405
Remote Similarity	0.5674	NPC314186
Remote Similarity	0.5673	NPC2989
Remote Similarity	0.5671	NPC80150
Remote Similarity	0.5671	NPC474222
Remote Similarity	0.5671	NPC475804
Remote Similarity	0.567	NPC6974
Remote Similarity	0.5663	NPC474159
Remote Similarity	0.5663	NPC474254
Remote Similarity	0.5661	NPC278887
Remote Similarity	0.5659	NPC90358
Remote Similarity	0.5659	NPC107828
Remote Similarity	0.5654	NPC474814
Remote Similarity	0.5654	NPC112336
Remote Similarity	0.565	NPC301702
Remote Similarity	0.565	NPC313293
Remote Similarity	0.5649	NPC269644
Remote Similarity	0.5648	NPC264482
Remote Similarity	0.5648	NPC8467
Remote Similarity	0.5648	NPC203202
Remote Similarity	0.5647	NPC325651
Remote Similarity	0.5647	NPC280807
Remote Similarity	0.5647	NPC314431
Remote Similarity	0.5645	NPC103250
Remote Similarity	0.5641	NPC172170
Remote Similarity	0.564	NPC284102
Remote Similarity	0.5637	NPC198390
Remote Similarity	0.5633	NPC323007
Remote Similarity	0.5632	NPC470971
Remote Similarity	0.5625	NPC315051
Remote Similarity	0.5618	NPC314287
Remote Similarity	0.5617	NPC147957
Remote Similarity	0.5614	NPC231382
Remote Similarity	0.5611	NPC17760
Remote Similarity	0.561	NPC226143
Remote Similarity	0.5607	NPC471741
Remote Similarity	0.5605	NPC182549
Remote Similarity	0.5605	NPC40178
Remote Similarity	0.5605	NPC114741
Remote Similarity	0.5604	NPC136573
Remote Similarity	0.5604	NPC473329
Remote Similarity	0.5604	NPC144691
Remote Similarity	0.5604	NPC176371
Remote Similarity	0.5602	NPC268534

Drug Structure

NPD6998 OpenBabel08211711352D 38 42 0 0 1 0 0 0 0 0999 V2000 -8.0908 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5908 2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8320 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6248 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9659 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 20 1 0 0 0 0 7 21 2 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 14 22 2 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 29 3 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 21 30 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 33 36 2 0 0 0 0 34 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008790
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	504.17
ALogP	-2.0888
MLogP	3.66
XLogP	6.161
HDA	7
HBD	2
Rotatable Bonds	7
TPSA	124.87
RO5 Violation	1