NPASS drugs

Drug Information

Drug ID:	NPD6846
Drug Name:
Molecular Formula:	C27H34ClNO2S
Canonical SMILES:	Clc1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)O)(C)C)SC(C)(C)C)C(C)C
Standard InCHI:	InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
Standard InCHIKey:	QAOAOVKBIIKRNL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6846

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	247
0.1-0.2	1458
0.2-0.3	9166
0.3-0.4	15195
0.4-0.5	2287
0.5-0.6	1841
0.6-0.7	681
0.7-0.8	15
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	0.7487	NPC213468
Intermediate Similarity	0.7363	NPC272483
Intermediate Similarity	0.733	NPC469938
Intermediate Similarity	0.7156	NPC204303
Intermediate Similarity	0.7098	NPC477976
Intermediate Similarity	0.7077	NPC64436
Intermediate Similarity	0.7071	NPC472119
Intermediate Similarity	0.705	NPC472323
Intermediate Similarity	0.7047	NPC6982
Intermediate Similarity	0.7043	NPC200743
Intermediate Similarity	0.7041	NPC248462
Intermediate Similarity	0.7026	NPC288785
Intermediate Similarity	0.701	NPC181502
Intermediate Similarity	0.701	NPC85066
Intermediate Similarity	0.7005	NPC15840
Remote Similarity	0.698	NPC329858
Remote Similarity	0.697	NPC113626
Remote Similarity	0.6959	NPC126492
Remote Similarity	0.6943	NPC78020
Remote Similarity	0.6935	NPC159125
Remote Similarity	0.6935	NPC143533
Remote Similarity	0.6927	NPC195239
Remote Similarity	0.6927	NPC57994
Remote Similarity	0.6927	NPC289299
Remote Similarity	0.6927	NPC157828
Remote Similarity	0.6915	NPC478077
Remote Similarity	0.6911	NPC16667
Remote Similarity	0.6908	NPC102008
Remote Similarity	0.6904	NPC111275
Remote Similarity	0.6895	NPC67056
Remote Similarity	0.6893	NPC11445
Remote Similarity	0.6884	NPC192270
Remote Similarity	0.6856	NPC201700
Remote Similarity	0.6853	NPC267885
Remote Similarity	0.6847	NPC321708
Remote Similarity	0.6847	NPC175474
Remote Similarity	0.6842	NPC129721
Remote Similarity	0.6832	NPC62749
Remote Similarity	0.6832	NPC94752
Remote Similarity	0.6823	NPC194881
Remote Similarity	0.6821	NPC280548
Remote Similarity	0.6818	NPC234987
Remote Similarity	0.6818	NPC293472
Remote Similarity	0.6814	NPC314333
Remote Similarity	0.6802	NPC203468
Remote Similarity	0.6802	NPC110500
Remote Similarity	0.6802	NPC149155
Remote Similarity	0.6784	NPC248041
Remote Similarity	0.6784	NPC55772
Remote Similarity	0.6784	NPC126709
Remote Similarity	0.6784	NPC219336
Remote Similarity	0.6753	NPC470508
Remote Similarity	0.6749	NPC235684
Remote Similarity	0.6749	NPC99428
Remote Similarity	0.6746	NPC52557
Remote Similarity	0.6737	NPC38736
Remote Similarity	0.6737	NPC207726
Remote Similarity	0.6734	NPC248454
Remote Similarity	0.6734	NPC145885
Remote Similarity	0.6734	NPC217372
Remote Similarity	0.6734	NPC183662
Remote Similarity	0.6734	NPC14113
Remote Similarity	0.6734	NPC84827
Remote Similarity	0.6734	NPC15573
Remote Similarity	0.6721	NPC104483
Remote Similarity	0.6702	NPC285469
Remote Similarity	0.67	NPC283219
Remote Similarity	0.6699	NPC117244
Remote Similarity	0.6699	NPC473763
Remote Similarity	0.6699	NPC472097
Remote Similarity	0.6698	NPC476874
Remote Similarity	0.6698	NPC162730
Remote Similarity	0.6684	NPC81229
Remote Similarity	0.6684	NPC469760
Remote Similarity	0.6684	NPC25008
Remote Similarity	0.6684	NPC255229
Remote Similarity	0.6684	NPC259644
Remote Similarity	0.6684	NPC73952
Remote Similarity	0.6684	NPC469763
Remote Similarity	0.6684	NPC469765
Remote Similarity	0.6684	NPC469786
Remote Similarity	0.6683	NPC255909
Remote Similarity	0.6682	NPC249150
Remote Similarity	0.6682	NPC313985
Remote Similarity	0.6682	NPC195461
Remote Similarity	0.6682	NPC81654
Remote Similarity	0.6682	NPC49196
Remote Similarity	0.6682	NPC79129
Remote Similarity	0.6667	NPC55493
Remote Similarity	0.6667	NPC34508
Remote Similarity	0.6667	NPC50503
Remote Similarity	0.6667	NPC474916
Remote Similarity	0.6667	NPC98715
Remote Similarity	0.6651	NPC472116
Remote Similarity	0.6651	NPC300183
Remote Similarity	0.665	NPC228835
Remote Similarity	0.665	NPC258480
Remote Similarity	0.6649	NPC212376
Remote Similarity	0.6649	NPC211572
Remote Similarity	0.6649	NPC75540
Remote Similarity	0.6649	NPC80597
Remote Similarity	0.6649	NPC70922
Remote Similarity	0.6636	NPC234999
Remote Similarity	0.6635	NPC241024
Remote Similarity	0.6634	NPC71037
Remote Similarity	0.663	NPC315348
Remote Similarity	0.663	NPC32002
Remote Similarity	0.662	NPC474116
Remote Similarity	0.6618	NPC472107
Remote Similarity	0.6618	NPC79062
Remote Similarity	0.6617	NPC133261
Remote Similarity	0.6616	NPC158129
Remote Similarity	0.6615	NPC271797
Remote Similarity	0.6615	NPC21174
Remote Similarity	0.6614	NPC187951
Remote Similarity	0.6614	NPC124005
Remote Similarity	0.6604	NPC252338
Remote Similarity	0.6603	NPC294693
Remote Similarity	0.6602	NPC102338
Remote Similarity	0.6602	NPC63199
Remote Similarity	0.6602	NPC196251
Remote Similarity	0.6602	NPC111602
Remote Similarity	0.6602	NPC173028
Remote Similarity	0.6602	NPC65215
Remote Similarity	0.6601	NPC163055
Remote Similarity	0.66	NPC84347
Remote Similarity	0.6599	NPC154293
Remote Similarity	0.6597	NPC161108
Remote Similarity	0.6596	NPC129042
Remote Similarity	0.659	NPC284102
Remote Similarity	0.6588	NPC149708
Remote Similarity	0.6587	NPC47190
Remote Similarity	0.6585	NPC66210
Remote Similarity	0.6585	NPC315555
Remote Similarity	0.6585	NPC160381
Remote Similarity	0.6584	NPC469896
Remote Similarity	0.6584	NPC91179
Remote Similarity	0.6584	NPC300688
Remote Similarity	0.658	NPC469762
Remote Similarity	0.6575	NPC475778
Remote Similarity	0.6574	NPC46225
Remote Similarity	0.6574	NPC225821
Remote Similarity	0.6571	NPC245916
Remote Similarity	0.657	NPC206967
Remote Similarity	0.657	NPC83111
Remote Similarity	0.6569	NPC472294
Remote Similarity	0.6567	NPC151939
Remote Similarity	0.6561	NPC469928
Remote Similarity	0.6557	NPC293917
Remote Similarity	0.6553	NPC278434
Remote Similarity	0.6553	NPC204565
Remote Similarity	0.655	NPC189812
Remote Similarity	0.655	NPC329688
Remote Similarity	0.6548	NPC49954
Remote Similarity	0.6548	NPC160105
Remote Similarity	0.6548	NPC474561
Remote Similarity	0.6546	NPC477591
Remote Similarity	0.6546	NPC474791
Remote Similarity	0.6544	NPC127677
Remote Similarity	0.6544	NPC258062
Remote Similarity	0.654	NPC227582
Remote Similarity	0.6537	NPC282103
Remote Similarity	0.6535	NPC270009
Remote Similarity	0.6531	NPC311276
Remote Similarity	0.6531	NPC194640
Remote Similarity	0.6531	NPC472587
Remote Similarity	0.6528	NPC184476
Remote Similarity	0.6528	NPC469785
Remote Similarity	0.6526	NPC37548
Remote Similarity	0.652	NPC472104
Remote Similarity	0.652	NPC19679
Remote Similarity	0.6517	NPC472122
Remote Similarity	0.6517	NPC134586
Remote Similarity	0.6517	NPC24594
Remote Similarity	0.6515	NPC63751
Remote Similarity	0.6514	NPC271862
Remote Similarity	0.6514	NPC478158
Remote Similarity	0.6509	NPC473747
Remote Similarity	0.6507	NPC472292
Remote Similarity	0.6505	NPC474707
Remote Similarity	0.6502	NPC477714
Remote Similarity	0.6502	NPC314919
Remote Similarity	0.65	NPC110602
Remote Similarity	0.65	NPC31385
Remote Similarity	0.65	NPC75726
Remote Similarity	0.6498	NPC477065
Remote Similarity	0.6495	NPC477887
Remote Similarity	0.6495	NPC76982
Remote Similarity	0.6494	NPC323198
Remote Similarity	0.6486	NPC330009
Remote Similarity	0.6485	NPC326575
Remote Similarity	0.6485	NPC211997
Remote Similarity	0.6482	NPC91895
Remote Similarity	0.6481	NPC473376
Remote Similarity	0.6476	NPC472295
Remote Similarity	0.6476	NPC269886
Remote Similarity	0.6476	NPC472210
Remote Similarity	0.6476	NPC474177
Remote Similarity	0.6476	NPC247735
Remote Similarity	0.6476	NPC81802

Drug Structure

NPD6846 OpenBabel08211710072D 33 35 0 0 0 0 0 0 0 0999 V2000 3.3412 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -3.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 -3.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 4.0121 0.0000 Cl 0 0 0 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 -1.0933 -3.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 -2.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -1.5522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 -3.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 18 2 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000953
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3651377
ChEBI
CAS Number

Drug Properties

Molecular Weight	471.20
ALogP	3.9618
MLogP	3.88
XLogP	8.343
HDA	3
HBD	1
Rotatable Bonds	17
TPSA	67.53
RO5 Violation	1