NPASS drugs

Drug Information

Drug ID:	NPD7055
Drug Name:	RU-46556
Molecular Formula:	C28H32O2S
Canonical SMILES:	CSc1ccc(cc1)[C@H]1C[C@@]2(C)[C@H]([C@H]3C1=C1CCC(=O)C=C1CC3)CC[C@]12C=CCO1
Standard InCHI:	InChI=1S/C28H32O2S/c1-27-17-24(18-4-8-21(31-2)9-5-18)26-22-11-7-20(29)16-19(22)6-10-23(26)25(27)12-14-28(27)13-3-15-30-28/h3-5,8-9,13,16,23-25H,6-7,10-12,14-15,17H2,1-2H3/t23-,24+,25-,27-,28-/m0/s1
Standard InCHIKey:	SEFXJXUIVWVAAN-WKWWZUSTSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7055

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	221
0.1-0.2	1179
0.2-0.3	1644
0.3-0.4	4942
0.4-0.5	13964
0.5-0.6	8061
0.6-0.7	869
0.7-0.8	10
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	0.7153	NPC4242
Intermediate Similarity	0.7153	NPC471911
Intermediate Similarity	0.7132	NPC77000
Intermediate Similarity	0.7132	NPC238861
Intermediate Similarity	0.7083	NPC472656
Intermediate Similarity	0.7037	NPC152812
Intermediate Similarity	0.7034	NPC203486
Intermediate Similarity	0.7007	NPC476225
Intermediate Similarity	0.7	NPC472694
Intermediate Similarity	0.7	NPC472693
Remote Similarity	0.6993	NPC49272
Remote Similarity	0.6993	NPC475138
Remote Similarity	0.6944	NPC72915
Remote Similarity	0.6944	NPC470278
Remote Similarity	0.694	NPC474095
Remote Similarity	0.6933	NPC63737
Remote Similarity	0.6929	NPC469742
Remote Similarity	0.6929	NPC51079
Remote Similarity	0.6929	NPC8990
Remote Similarity	0.6917	NPC306977
Remote Similarity	0.6917	NPC287055
Remote Similarity	0.6917	NPC206414
Remote Similarity	0.6917	NPC242957
Remote Similarity	0.6917	NPC470253
Remote Similarity	0.6917	NPC469547
Remote Similarity	0.6913	NPC473440
Remote Similarity	0.6912	NPC61651
Remote Similarity	0.6912	NPC45794
Remote Similarity	0.6889	NPC9274
Remote Similarity	0.6889	NPC260886
Remote Similarity	0.6884	NPC289432
Remote Similarity	0.6884	NPC988
Remote Similarity	0.6879	NPC477369
Remote Similarity	0.6867	NPC471862
Remote Similarity	0.6846	NPC244933
Remote Similarity	0.6846	NPC85560
Remote Similarity	0.6835	NPC50872
Remote Similarity	0.6835	NPC144547
Remote Similarity	0.6831	NPC470765
Remote Similarity	0.6831	NPC470818
Remote Similarity	0.6831	NPC470649
Remote Similarity	0.6831	NPC478107
Remote Similarity	0.6831	NPC477366
Remote Similarity	0.6821	NPC471856
Remote Similarity	0.6821	NPC475135
Remote Similarity	0.6809	NPC477362
Remote Similarity	0.6803	NPC329913
Remote Similarity	0.6803	NPC126516
Remote Similarity	0.6794	NPC470007
Remote Similarity	0.6788	NPC268930
Remote Similarity	0.6783	NPC470648
Remote Similarity	0.6783	NPC171007
Remote Similarity	0.6783	NPC477357
Remote Similarity	0.6783	NPC473220
Remote Similarity	0.6783	NPC470753
Remote Similarity	0.6783	NPC190849
Remote Similarity	0.6783	NPC477365
Remote Similarity	0.6781	NPC475493
Remote Similarity	0.6779	NPC205305
Remote Similarity	0.6779	NPC327511
Remote Similarity	0.6779	NPC243893
Remote Similarity	0.6772	NPC7435
Remote Similarity	0.6763	NPC232958
Remote Similarity	0.6739	NPC472698
Remote Similarity	0.6739	NPC472697
Remote Similarity	0.6736	NPC477370
Remote Similarity	0.6736	NPC195224
Remote Similarity	0.6736	NPC472678
Remote Similarity	0.6733	NPC121268
Remote Similarity	0.6733	NPC53361
Remote Similarity	0.6719	NPC264728
Remote Similarity	0.6713	NPC476599
Remote Similarity	0.6713	NPC473082
Remote Similarity	0.6713	NPC294050
Remote Similarity	0.6713	NPC328997
Remote Similarity	0.6713	NPC477363
Remote Similarity	0.6712	NPC472361
Remote Similarity	0.6712	NPC472418
Remote Similarity	0.6691	NPC221275
Remote Similarity	0.669	NPC325740
Remote Similarity	0.669	NPC12881
Remote Similarity	0.669	NPC225103
Remote Similarity	0.669	NPC140118
Remote Similarity	0.669	NPC37968
Remote Similarity	0.6689	NPC48929
Remote Similarity	0.6689	NPC153617
Remote Similarity	0.6689	NPC324898
Remote Similarity	0.6689	NPC134937
Remote Similarity	0.6689	NPC298547
Remote Similarity	0.6667	NPC472936
Remote Similarity	0.6667	NPC51292
Remote Similarity	0.6667	NPC475373
Remote Similarity	0.6667	NPC191387
Remote Similarity	0.6667	NPC209851
Remote Similarity	0.6667	NPC472937
Remote Similarity	0.6667	NPC473423
Remote Similarity	0.6667	NPC472938
Remote Similarity	0.6667	NPC84129
Remote Similarity	0.6667	NPC471176
Remote Similarity	0.6667	NPC131966
Remote Similarity	0.6667	NPC262324
Remote Similarity	0.6644	NPC472388
Remote Similarity	0.6644	NPC475452
Remote Similarity	0.6644	NPC473443
Remote Similarity	0.6644	NPC471864
Remote Similarity	0.6644	NPC475671
Remote Similarity	0.6644	NPC42234
Remote Similarity	0.6644	NPC279637
Remote Similarity	0.6644	NPC131684
Remote Similarity	0.6644	NPC147561
Remote Similarity	0.6644	NPC475508
Remote Similarity	0.6644	NPC149401
Remote Similarity	0.6643	NPC475804
Remote Similarity	0.6643	NPC475827
Remote Similarity	0.6643	NPC474222
Remote Similarity	0.6643	NPC474223
Remote Similarity	0.6643	NPC473243
Remote Similarity	0.6643	NPC470585
Remote Similarity	0.6642	NPC226093
Remote Similarity	0.6642	NPC265513
Remote Similarity	0.6642	NPC135730
Remote Similarity	0.6641	NPC471186
Remote Similarity	0.6641	NPC221825
Remote Similarity	0.6624	NPC475417
Remote Similarity	0.6624	NPC475561
Remote Similarity	0.6622	NPC472437
Remote Similarity	0.6621	NPC316553
Remote Similarity	0.6618	NPC196075
Remote Similarity	0.6614	NPC226041
Remote Similarity	0.66	NPC477358
Remote Similarity	0.66	NPC472545
Remote Similarity	0.66	NPC472551
Remote Similarity	0.6597	NPC470816
Remote Similarity	0.6593	NPC218855
Remote Similarity	0.6593	NPC471188
Remote Similarity	0.6593	NPC280789
Remote Similarity	0.6591	NPC472699
Remote Similarity	0.6591	NPC472700
Remote Similarity	0.6581	NPC478264
Remote Similarity	0.6581	NPC471162
Remote Similarity	0.6579	NPC251294
Remote Similarity	0.6579	NPC234548
Remote Similarity	0.6579	NPC248287
Remote Similarity	0.6579	NPC79921
Remote Similarity	0.6571	NPC470814
Remote Similarity	0.6571	NPC204784
Remote Similarity	0.6571	NPC202015
Remote Similarity	0.6569	NPC470764
Remote Similarity	0.6569	NPC474408
Remote Similarity	0.6569	NPC228936
Remote Similarity	0.6569	NPC473869
Remote Similarity	0.6562	NPC120393
Remote Similarity	0.656	NPC475057
Remote Similarity	0.6556	NPC39549
Remote Similarity	0.6554	NPC471880
Remote Similarity	0.6554	NPC472394
Remote Similarity	0.6554	NPC80599
Remote Similarity	0.6554	NPC477360
Remote Similarity	0.6552	NPC146239
Remote Similarity	0.6552	NPC48992
Remote Similarity	0.6544	NPC128368
Remote Similarity	0.6541	NPC472683
Remote Similarity	0.6541	NPC472695
Remote Similarity	0.6541	NPC112903
Remote Similarity	0.6541	NPC472939
Remote Similarity	0.6541	NPC472696
Remote Similarity	0.6541	NPC472701
Remote Similarity	0.6538	NPC478263
Remote Similarity	0.6536	NPC187566
Remote Similarity	0.6536	NPC224491
Remote Similarity	0.6533	NPC212207
Remote Similarity	0.6531	NPC82712
Remote Similarity	0.6531	NPC272946
Remote Similarity	0.6531	NPC288290
Remote Similarity	0.6528	NPC295664
Remote Similarity	0.6528	NPC473083
Remote Similarity	0.6513	NPC276652
Remote Similarity	0.6507	NPC478165
Remote Similarity	0.6507	NPC51448
Remote Similarity	0.6507	NPC115797
Remote Similarity	0.6507	NPC478162
Remote Similarity	0.6503	NPC474159
Remote Similarity	0.6503	NPC474254
Remote Similarity	0.65	NPC254233
Remote Similarity	0.65	NPC89324
Remote Similarity	0.6496	NPC294458
Remote Similarity	0.6496	NPC234637
Remote Similarity	0.6496	NPC477411
Remote Similarity	0.6496	NPC130591
Remote Similarity	0.6496	NPC326664
Remote Similarity	0.6496	NPC241851
Remote Similarity	0.6489	NPC247976
Remote Similarity	0.6484	NPC151488
Remote Similarity	0.6484	NPC469891
Remote Similarity	0.6484	NPC469892
Remote Similarity	0.6484	NPC270654
Remote Similarity	0.6484	NPC469890
Remote Similarity	0.6484	NPC239185
Remote Similarity	0.6483	NPC137416
Remote Similarity	0.6483	NPC275576

Drug Structure

NPD7055 OpenBabel08211711362D 31 36 0 0 1 0 0 0 0 0999 V2000 -0.5621 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -5.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -4.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 0.2444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0159 -1.2556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0159 0.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8819 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 0.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3460 -2.7556 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 -2.0159 -5.2556 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 31 1 0 0 0 0 3 13 2 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 18 2 0 0 0 0 5 9 2 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 19 22 1 0 0 0 0 20 29 2 0 0 0 0 21 31 1 0 0 0 0 22 26 2 0 0 0 0 23 10 1 1 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 18 1 6 0 0 0 24 26 1 0 0 0 0 25 27 1 6 0 0 0 27 28 1 1 0 0 0 28 13 1 1 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011215
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	432.21
ALogP	2.0319
MLogP	4.21
XLogP	5.722
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	51.6
RO5 Violation	1