NPASS drugs

Drug Information

Drug ID:	NPD6877
Drug Name:	TRM-115
Molecular Formula:	C27H36N4O4S
Canonical SMILES:	OC(=NCCCOc1cccc(c1)CN1CCCCC1)CCCN=C(Nc1ccc2c(c1)OCO2)S
Standard InCHI:	InChI=1S/C27H36N4O4S/c32-26(9-5-12-29-27(36)30-22-10-11-24-25(18-22)35-20-34-24)28-13-6-16-33-23-8-4-7-21(17-23)19-31-14-2-1-3-15-31/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19-20H2,(H,28,32)(H2,29,30,36)
Standard InCHIKey:	DZSMTMGGLVZZLW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6877

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	286
0.1-0.2	1749
0.2-0.3	9445
0.3-0.4	3860
0.4-0.5	10042
0.5-0.6	4484
0.6-0.7	1010
0.7-0.8	14
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	0.7402	NPC473460
Intermediate Similarity	0.738	NPC24954
Intermediate Similarity	0.7273	NPC477186
Intermediate Similarity	0.7135	NPC85482
Intermediate Similarity	0.7135	NPC310894
Intermediate Similarity	0.7115	NPC473422
Intermediate Similarity	0.7092	NPC287588
Intermediate Similarity	0.7083	NPC108826
Intermediate Similarity	0.7071	NPC179704
Intermediate Similarity	0.7062	NPC168250
Intermediate Similarity	0.7059	NPC315257
Intermediate Similarity	0.7021	NPC93593
Intermediate Similarity	0.7018	NPC99724
Intermediate Similarity	0.7016	NPC70172
Remote Similarity	0.6986	NPC148124
Remote Similarity	0.6981	NPC471561
Remote Similarity	0.698	NPC474904
Remote Similarity	0.6976	NPC162653
Remote Similarity	0.6973	NPC475959
Remote Similarity	0.6968	NPC26928
Remote Similarity	0.6961	NPC302001
Remote Similarity	0.695	NPC249405
Remote Similarity	0.6937	NPC248903
Remote Similarity	0.6923	NPC127178
Remote Similarity	0.6915	NPC204385
Remote Similarity	0.6901	NPC475133
Remote Similarity	0.6898	NPC13397
Remote Similarity	0.6897	NPC312531
Remote Similarity	0.6884	NPC202768
Remote Similarity	0.6884	NPC53069
Remote Similarity	0.6884	NPC296482
Remote Similarity	0.6878	NPC292003
Remote Similarity	0.6875	NPC212163
Remote Similarity	0.6869	NPC269449
Remote Similarity	0.6866	NPC275132
Remote Similarity	0.686	NPC472191
Remote Similarity	0.6857	NPC135887
Remote Similarity	0.6857	NPC199277
Remote Similarity	0.6856	NPC238530
Remote Similarity	0.6856	NPC232514
Remote Similarity	0.6856	NPC276944
Remote Similarity	0.6842	NPC477019
Remote Similarity	0.6842	NPC138487
Remote Similarity	0.6842	NPC216459
Remote Similarity	0.6842	NPC41178
Remote Similarity	0.6833	NPC416184
Remote Similarity	0.6833	NPC280272
Remote Similarity	0.6823	NPC315498
Remote Similarity	0.6823	NPC230942
Remote Similarity	0.6823	NPC72291
Remote Similarity	0.6823	NPC111485
Remote Similarity	0.681	NPC295676
Remote Similarity	0.6808	NPC313189
Remote Similarity	0.6806	NPC146288
Remote Similarity	0.6806	NPC234392
Remote Similarity	0.6806	NPC31311
Remote Similarity	0.6806	NPC96405
Remote Similarity	0.6806	NPC171409
Remote Similarity	0.6806	NPC119722
Remote Similarity	0.6802	NPC311991
Remote Similarity	0.68	NPC206201
Remote Similarity	0.6798	NPC469830
Remote Similarity	0.6793	NPC303374
Remote Similarity	0.6792	NPC268077
Remote Similarity	0.6792	NPC475147
Remote Similarity	0.6788	NPC215829
Remote Similarity	0.6788	NPC97072
Remote Similarity	0.6787	NPC46259
Remote Similarity	0.678	NPC281581
Remote Similarity	0.6776	NPC317709
Remote Similarity	0.6776	NPC329329
Remote Similarity	0.6762	NPC25897
Remote Similarity	0.6762	NPC234197
Remote Similarity	0.6755	NPC60538
Remote Similarity	0.6755	NPC207824
Remote Similarity	0.6751	NPC477185
Remote Similarity	0.675	NPC5167
Remote Similarity	0.6748	NPC79213
Remote Similarity	0.6745	NPC207971
Remote Similarity	0.6737	NPC148898
Remote Similarity	0.6737	NPC56271
Remote Similarity	0.6737	NPC210148
Remote Similarity	0.6737	NPC233029
Remote Similarity	0.6734	NPC228040
Remote Similarity	0.6734	NPC2314
Remote Similarity	0.6734	NPC477187
Remote Similarity	0.6729	NPC135549
Remote Similarity	0.6728	NPC316981
Remote Similarity	0.6718	NPC475393
Remote Similarity	0.6717	NPC152212
Remote Similarity	0.6716	NPC294790
Remote Similarity	0.6716	NPC148693
Remote Similarity	0.6716	NPC118633
Remote Similarity	0.6716	NPC15919
Remote Similarity	0.6714	NPC244606
Remote Similarity	0.6714	NPC156728
Remote Similarity	0.6712	NPC128476
Remote Similarity	0.6701	NPC100566
Remote Similarity	0.67	NPC187678
Remote Similarity	0.67	NPC49353
Remote Similarity	0.6699	NPC272706
Remote Similarity	0.6697	NPC266931
Remote Similarity	0.6684	NPC76213
Remote Similarity	0.6684	NPC277669
Remote Similarity	0.6683	NPC473432
Remote Similarity	0.6683	NPC108434
Remote Similarity	0.6683	NPC475215
Remote Similarity	0.6682	NPC82541
Remote Similarity	0.6682	NPC471532
Remote Similarity	0.6667	NPC476069
Remote Similarity	0.6667	NPC158148
Remote Similarity	0.6667	NPC290759
Remote Similarity	0.6667	NPC82533
Remote Similarity	0.6667	NPC266176
Remote Similarity	0.6667	NPC283810
Remote Similarity	0.6667	NPC33902
Remote Similarity	0.6667	NPC276674
Remote Similarity	0.6667	NPC193906
Remote Similarity	0.6667	NPC23080
Remote Similarity	0.6667	NPC58766
Remote Similarity	0.6667	NPC78733
Remote Similarity	0.6667	NPC70092
Remote Similarity	0.6667	NPC475686
Remote Similarity	0.6667	NPC71124
Remote Similarity	0.665	NPC285941
Remote Similarity	0.665	NPC86144
Remote Similarity	0.665	NPC474059
Remote Similarity	0.665	NPC304659
Remote Similarity	0.6649	NPC477080
Remote Similarity	0.6635	NPC5374
Remote Similarity	0.6635	NPC24260
Remote Similarity	0.6633	NPC189470
Remote Similarity	0.6633	NPC320104
Remote Similarity	0.6633	NPC474475
Remote Similarity	0.6631	NPC185838
Remote Similarity	0.6624	NPC477806
Remote Similarity	0.6624	NPC477805
Remote Similarity	0.6624	NPC477796
Remote Similarity	0.6624	NPC477795
Remote Similarity	0.6622	NPC19175
Remote Similarity	0.6621	NPC471080
Remote Similarity	0.6621	NPC469592
Remote Similarity	0.662	NPC475910
Remote Similarity	0.6619	NPC478049
Remote Similarity	0.6619	NPC314948
Remote Similarity	0.6618	NPC299990
Remote Similarity	0.6618	NPC73492
Remote Similarity	0.6617	NPC287152
Remote Similarity	0.6617	NPC477558
Remote Similarity	0.6616	NPC190332
Remote Similarity	0.6616	NPC181653
Remote Similarity	0.6616	NPC298979
Remote Similarity	0.6615	NPC477564
Remote Similarity	0.6615	NPC2295
Remote Similarity	0.6614	NPC147390
Remote Similarity	0.6614	NPC476571
Remote Similarity	0.6614	NPC135538
Remote Similarity	0.6614	NPC24233
Remote Similarity	0.6614	NPC246587
Remote Similarity	0.6614	NPC428
Remote Similarity	0.6606	NPC313327
Remote Similarity	0.6606	NPC195636
Remote Similarity	0.6606	NPC126556
Remote Similarity	0.6605	NPC472111
Remote Similarity	0.6602	NPC320088
Remote Similarity	0.6601	NPC469831
Remote Similarity	0.66	NPC65403
Remote Similarity	0.66	NPC470739
Remote Similarity	0.66	NPC477640
Remote Similarity	0.66	NPC225597
Remote Similarity	0.6599	NPC121275
Remote Similarity	0.6599	NPC284183
Remote Similarity	0.6599	NPC4138
Remote Similarity	0.6595	NPC213206
Remote Similarity	0.6595	NPC474915
Remote Similarity	0.6595	NPC188163
Remote Similarity	0.6595	NPC328750
Remote Similarity	0.6589	NPC162484
Remote Similarity	0.6587	NPC133140
Remote Similarity	0.6587	NPC195268
Remote Similarity	0.6587	NPC475754
Remote Similarity	0.6585	NPC135772
Remote Similarity	0.6584	NPC85613
Remote Similarity	0.6584	NPC283999
Remote Similarity	0.6584	NPC474470
Remote Similarity	0.6583	NPC66573
Remote Similarity	0.658	NPC187022
Remote Similarity	0.658	NPC80129
Remote Similarity	0.6577	NPC469594
Remote Similarity	0.6575	NPC112206
Remote Similarity	0.6575	NPC202605
Remote Similarity	0.6574	NPC474595
Remote Similarity	0.6569	NPC312918
Remote Similarity	0.6569	NPC155442
Remote Similarity	0.6569	NPC476574
Remote Similarity	0.6569	NPC477561
Remote Similarity	0.6567	NPC4669
Remote Similarity	0.6566	NPC42549
Remote Similarity	0.6566	NPC268503
Remote Similarity	0.6566	NPC256012

Drug Structure

NPD6877 OpenBabel08211710072D 39 42 0 0 0 0 0 0 0 0999 V2000 14.0643 6.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0643 5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1983 7.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 7.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6002 6.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 6.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1983 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3323 6.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 5.4781 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 10.6002 5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3323 5.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 5.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 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 3.6720 2.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 4.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.9781 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 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 21 1 0 0 0 0 8 23 2 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 29 1 0 0 0 0 13 28 1 0 0 0 0 14 31 1 0 0 0 0 15 31 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 22 30 1 0 0 0 0 23 33 1 0 0 0 0 24 25 2 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 28 2 3 0 0 0 26 32 1 0 0 0 0 27 29 2 3 0 0 0 27 30 1 0 0 0 0 27 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002722
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	512.25
ALogP	-1.7564
MLogP	3.44
XLogP	4.715
HDA	5
HBD	2
Rotatable Bonds	15
TPSA	126.71
RO5 Violation	1