NPASS drugs

Drug Information

Drug ID:	NPD3127
Drug Name:
Molecular Formula:	C18H26N2OS
Canonical SMILES:	NCc1scc(n1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Standard InCHI:	InChI=1S/C18H26N2OS/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6/h7-8,10,21H,9,19H2,1-6H3
Standard InCHIKey:	HAQOEWGSBVQDHB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3127

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	388
0.1-0.2	2789
0.2-0.3	9915
0.3-0.4	10057
0.4-0.5	5068
0.5-0.6	2002
0.6-0.7	647
0.7-0.8	23
0.8-0.85	1
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	0.8297	NPC249662
Intermediate Similarity	0.75	NPC190007
Intermediate Similarity	0.7474	NPC238242
Intermediate Similarity	0.7461	NPC94943
Intermediate Similarity	0.7382	NPC72980
Intermediate Similarity	0.7358	NPC212535
Intermediate Similarity	0.7269	NPC153467
Intermediate Similarity	0.7173	NPC474409
Intermediate Similarity	0.7172	NPC246700
Intermediate Similarity	0.7172	NPC188104
Intermediate Similarity	0.7172	NPC128751
Intermediate Similarity	0.7136	NPC469497
Intermediate Similarity	0.7136	NPC106833
Intermediate Similarity	0.7121	NPC46580
Intermediate Similarity	0.7113	NPC88363
Intermediate Similarity	0.7094	NPC153042
Intermediate Similarity	0.7094	NPC243834
Intermediate Similarity	0.7094	NPC70956
Intermediate Similarity	0.7071	NPC171171
Intermediate Similarity	0.7065	NPC99666
Intermediate Similarity	0.7056	NPC204717
Intermediate Similarity	0.702	NPC314002
Intermediate Similarity	0.7009	NPC183407
Intermediate Similarity	0.7005	NPC220765
Remote Similarity	0.699	NPC168486
Remote Similarity	0.699	NPC222592
Remote Similarity	0.698	NPC324149
Remote Similarity	0.6974	NPC96890
Remote Similarity	0.6972	NPC162748
Remote Similarity	0.6935	NPC49051
Remote Similarity	0.693	NPC39092
Remote Similarity	0.6923	NPC291535
Remote Similarity	0.6923	NPC475112
Remote Similarity	0.6923	NPC475085
Remote Similarity	0.6908	NPC249040
Remote Similarity	0.6907	NPC471294
Remote Similarity	0.6878	NPC242209
Remote Similarity	0.6862	NPC141353
Remote Similarity	0.6853	NPC472443
Remote Similarity	0.6845	NPC161108
Remote Similarity	0.6835	NPC255110
Remote Similarity	0.6821	NPC34508
Remote Similarity	0.6821	NPC259545
Remote Similarity	0.6813	NPC60553
Remote Similarity	0.6812	NPC306376
Remote Similarity	0.681	NPC223427
Remote Similarity	0.6809	NPC207726
Remote Similarity	0.6806	NPC16667
Remote Similarity	0.6802	NPC184964
Remote Similarity	0.6802	NPC248454
Remote Similarity	0.68	NPC84478
Remote Similarity	0.6792	NPC193777
Remote Similarity	0.678	NPC106937
Remote Similarity	0.6777	NPC475070
Remote Similarity	0.6776	NPC11464
Remote Similarity	0.6772	NPC285469
Remote Similarity	0.6769	NPC158129
Remote Similarity	0.6768	NPC232340
Remote Similarity	0.6757	NPC245348
Remote Similarity	0.675	NPC472444
Remote Similarity	0.6748	NPC43787
Remote Similarity	0.6748	NPC205934
Remote Similarity	0.6745	NPC476106
Remote Similarity	0.673	NPC476098
Remote Similarity	0.6729	NPC476116
Remote Similarity	0.6729	NPC475350
Remote Similarity	0.6729	NPC14877
Remote Similarity	0.6729	NPC145178
Remote Similarity	0.6726	NPC60006
Remote Similarity	0.6719	NPC315214
Remote Similarity	0.6719	NPC47298
Remote Similarity	0.6715	NPC70259
Remote Similarity	0.6713	NPC294620
Remote Similarity	0.6702	NPC67056
Remote Similarity	0.6699	NPC476167
Remote Similarity	0.6698	NPC303951
Remote Similarity	0.6697	NPC330009
Remote Similarity	0.6684	NPC32028
Remote Similarity	0.6684	NPC187951
Remote Similarity	0.6684	NPC159319
Remote Similarity	0.6683	NPC156704
Remote Similarity	0.6683	NPC270009
Remote Similarity	0.6683	NPC77555
Remote Similarity	0.6667	NPC121772
Remote Similarity	0.6667	NPC176127
Remote Similarity	0.6667	NPC131718
Remote Similarity	0.6667	NPC79386
Remote Similarity	0.6667	NPC23294
Remote Similarity	0.6667	NPC24990
Remote Similarity	0.6667	NPC44161
Remote Similarity	0.6667	NPC163055
Remote Similarity	0.6667	NPC276517
Remote Similarity	0.6652	NPC2497
Remote Similarity	0.6651	NPC72211
Remote Similarity	0.6651	NPC192315
Remote Similarity	0.6649	NPC471178
Remote Similarity	0.6636	NPC48353
Remote Similarity	0.6636	NPC251036
Remote Similarity	0.6635	NPC472193
Remote Similarity	0.6633	NPC280548
Remote Similarity	0.6633	NPC293472
Remote Similarity	0.6632	NPC38736
Remote Similarity	0.6618	NPC307963
Remote Similarity	0.6617	NPC192270
Remote Similarity	0.6616	NPC472586
Remote Similarity	0.6606	NPC469592
Remote Similarity	0.6606	NPC471080
Remote Similarity	0.6605	NPC470931
Remote Similarity	0.6605	NPC475910
Remote Similarity	0.6601	NPC476319
Remote Similarity	0.6598	NPC476118
Remote Similarity	0.6596	NPC37548
Remote Similarity	0.6589	NPC475841
Remote Similarity	0.6589	NPC474145
Remote Similarity	0.6588	NPC329747
Remote Similarity	0.6587	NPC326634
Remote Similarity	0.6587	NPC131017
Remote Similarity	0.6583	NPC288785
Remote Similarity	0.6583	NPC134586
Remote Similarity	0.6582	NPC317430
Remote Similarity	0.6578	NPC161292
Remote Similarity	0.6574	NPC469589
Remote Similarity	0.6573	NPC200836
Remote Similarity	0.6573	NPC53144
Remote Similarity	0.6573	NPC134848
Remote Similarity	0.657	NPC114335
Remote Similarity	0.657	NPC280964
Remote Similarity	0.657	NPC141915
Remote Similarity	0.6569	NPC314573
Remote Similarity	0.6567	NPC164228
Remote Similarity	0.6564	NPC470508
Remote Similarity	0.6561	NPC148592
Remote Similarity	0.656	NPC316981
Remote Similarity	0.6558	NPC270918
Remote Similarity	0.6558	NPC53344
Remote Similarity	0.6557	NPC471596
Remote Similarity	0.6557	NPC476044
Remote Similarity	0.6557	NPC267423
Remote Similarity	0.6555	NPC251090
Remote Similarity	0.6555	NPC13880
Remote Similarity	0.6553	NPC76748
Remote Similarity	0.655	NPC283152
Remote Similarity	0.655	NPC470889
Remote Similarity	0.655	NPC211997
Remote Similarity	0.6546	NPC124542
Remote Similarity	0.6546	NPC59779
Remote Similarity	0.6546	NPC471177
Remote Similarity	0.6545	NPC469928
Remote Similarity	0.6544	NPC5145
Remote Similarity	0.6543	NPC140284
Remote Similarity	0.6543	NPC75609
Remote Similarity	0.6542	NPC470500
Remote Similarity	0.654	NPC18487
Remote Similarity	0.6538	NPC329541
Remote Similarity	0.6532	NPC473179
Remote Similarity	0.653	NPC266931
Remote Similarity	0.6528	NPC86834
Remote Similarity	0.6528	NPC210828
Remote Similarity	0.6526	NPC216713
Remote Similarity	0.6524	NPC474188
Remote Similarity	0.6522	NPC280853
Remote Similarity	0.6522	NPC92111
Remote Similarity	0.6518	NPC280272
Remote Similarity	0.6514	NPC9894
Remote Similarity	0.6513	NPC102423
Remote Similarity	0.6509	NPC315491
Remote Similarity	0.6509	NPC213308
Remote Similarity	0.6509	NPC45459
Remote Similarity	0.6508	NPC124005
Remote Similarity	0.6505	NPC296527
Remote Similarity	0.6505	NPC32771
Remote Similarity	0.6502	NPC19679
Remote Similarity	0.65	NPC470549
Remote Similarity	0.6498	NPC209769
Remote Similarity	0.6495	NPC75498
Remote Similarity	0.6495	NPC162484
Remote Similarity	0.6492	NPC259644
Remote Similarity	0.6492	NPC469760
Remote Similarity	0.6492	NPC73952
Remote Similarity	0.6492	NPC469786
Remote Similarity	0.6492	NPC25008
Remote Similarity	0.6492	NPC469763
Remote Similarity	0.6492	NPC469765
Remote Similarity	0.6486	NPC469594
Remote Similarity	0.6486	NPC285016
Remote Similarity	0.6486	NPC245657
Remote Similarity	0.6485	NPC478032
Remote Similarity	0.6482	NPC313791
Remote Similarity	0.6479	NPC232727
Remote Similarity	0.6477	NPC129721
Remote Similarity	0.6476	NPC473185
Remote Similarity	0.6476	NPC470126
Remote Similarity	0.6473	NPC216221
Remote Similarity	0.6473	NPC477532
Remote Similarity	0.6471	NPC170114
Remote Similarity	0.6471	NPC62069
Remote Similarity	0.6471	NPC74969
Remote Similarity	0.6471	NPC242556
Remote Similarity	0.6465	NPC476103
Remote Similarity	0.6465	NPC126481

Drug Structure

NPD3127 OpenBabel08211702562D 25 26 0 0 0 0 0 0 0 0999 V2000 6.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 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 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -1.8841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.3364 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 -1.4890 -1.0751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -2.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 1.8364 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 17 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000339
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9905090
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.18
ALogP	2.5044
MLogP	3
XLogP	4.997
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	87.38
RO5 Violation	0