NPASS drugs

Drug Information

Drug ID:	NPD6106
Drug Name:	S-12340
Molecular Formula:	C24H38N2O3S
Canonical SMILES:	OC1=NCC2(O1)CCN(CC2)CCCSc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Standard InCHI:	InChI=1S/C24H38N2O3S/c1-22(2,3)18-14-17(15-19(20(18)27)23(4,5)6)30-13-7-10-26-11-8-24(9-12-26)16-25-21(28)29-24/h14-15,27H,7-13,16H2,1-6H3,(H,25,28)
Standard InCHIKey:	AQYBPUABOQSUHO-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6106

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	143
0.1-0.2	1058
0.2-0.3	4216
0.3-0.4	9238
0.4-0.5	12302
0.5-0.6	3849
0.6-0.7	84
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	0.6832	NPC128237
Remote Similarity	0.6832	NPC83790
Remote Similarity	0.6824	NPC324702
Remote Similarity	0.6824	NPC86966
Remote Similarity	0.6757	NPC112823
Remote Similarity	0.6452	NPC476353
Remote Similarity	0.6414	NPC474149
Remote Similarity	0.641	NPC268763
Remote Similarity	0.641	NPC8305
Remote Similarity	0.641	NPC17374
Remote Similarity	0.641	NPC66177
Remote Similarity	0.6408	NPC219286
Remote Similarity	0.6408	NPC99557
Remote Similarity	0.6364	NPC307020
Remote Similarity	0.635	NPC289769
Remote Similarity	0.6345	NPC258056
Remote Similarity	0.6329	NPC89769
Remote Similarity	0.6329	NPC126859
Remote Similarity	0.6329	NPC259665
Remote Similarity	0.6319	NPC150712
Remote Similarity	0.6319	NPC142297
Remote Similarity	0.6316	NPC321133
Remote Similarity	0.631	NPC477526
Remote Similarity	0.6309	NPC317254
Remote Similarity	0.6304	NPC144682
Remote Similarity	0.6266	NPC124802
Remote Similarity	0.6257	NPC130921
Remote Similarity	0.625	NPC231705
Remote Similarity	0.6242	NPC118202
Remote Similarity	0.6241	NPC155847
Remote Similarity	0.6241	NPC225506
Remote Similarity	0.6241	NPC289381
Remote Similarity	0.6234	NPC142577
Remote Similarity	0.6233	NPC292758
Remote Similarity	0.6233	NPC65855
Remote Similarity	0.617	NPC252821
Remote Similarity	0.617	NPC122005
Remote Similarity	0.6164	NPC470039
Remote Similarity	0.6164	NPC96224
Remote Similarity	0.6164	NPC24101
Remote Similarity	0.6159	NPC82963
Remote Similarity	0.6158	NPC94292
Remote Similarity	0.6154	NPC178902
Remote Similarity	0.6154	NPC269212
Remote Similarity	0.615	NPC329731
Remote Similarity	0.6144	NPC283760
Remote Similarity	0.6118	NPC38458
Remote Similarity	0.6118	NPC311737
Remote Similarity	0.6115	NPC152415
Remote Similarity	0.6107	NPC228425
Remote Similarity	0.6101	NPC296712
Remote Similarity	0.6099	NPC177023
Remote Similarity	0.6098	NPC477557
Remote Similarity	0.6093	NPC469719
Remote Similarity	0.6087	NPC306074
Remote Similarity	0.6084	NPC51015
Remote Similarity	0.6084	NPC252105
Remote Similarity	0.6078	NPC5932
Remote Similarity	0.6071	NPC222146
Remote Similarity	0.6069	NPC138942
Remote Similarity	0.6064	NPC4910
Remote Similarity	0.6056	NPC275104
Remote Similarity	0.6054	NPC153690
Remote Similarity	0.6053	NPC471668
Remote Similarity	0.6049	NPC149379
Remote Similarity	0.6049	NPC3202
Remote Similarity	0.6042	NPC108497
Remote Similarity	0.6042	NPC168829
Remote Similarity	0.6038	NPC305717
Remote Similarity	0.6027	NPC469913
Remote Similarity	0.6027	NPC310456
Remote Similarity	0.6027	NPC53740
Remote Similarity	0.6027	NPC155072
Remote Similarity	0.6026	NPC109151
Remote Similarity	0.6024	NPC476989
Remote Similarity	0.6013	NPC171372
Remote Similarity	0.6012	NPC266741
Remote Similarity	0.6	NPC323336
Remote Similarity	0.6	NPC288411
Remote Similarity	0.6	NPC108164
Remote Similarity	0.6	NPC177962
Remote Similarity	0.6	NPC315388
Remote Similarity	0.6	NPC326349
Remote Similarity	0.6	NPC62867
Remote Similarity	0.5988	NPC257390
Remote Similarity	0.5986	NPC77492
Remote Similarity	0.5986	NPC320439
Remote Similarity	0.5977	NPC256689
Remote Similarity	0.5977	NPC123011
Remote Similarity	0.5976	NPC81026
Remote Similarity	0.5975	NPC476249
Remote Similarity	0.5973	NPC13482
Remote Similarity	0.5973	NPC296683
Remote Similarity	0.5965	NPC476444
Remote Similarity	0.5963	NPC283079
Remote Similarity	0.5959	NPC184933
Remote Similarity	0.5959	NPC117115
Remote Similarity	0.5959	NPC243677
Remote Similarity	0.5959	NPC59827
Remote Similarity	0.5959	NPC47284
Remote Similarity	0.5957	NPC8392
Remote Similarity	0.5948	NPC141001
Remote Similarity	0.5948	NPC69539
Remote Similarity	0.5946	NPC306295
Remote Similarity	0.5944	NPC92730
Remote Similarity	0.5944	NPC33675
Remote Similarity	0.5944	NPC128723
Remote Similarity	0.5944	NPC299762
Remote Similarity	0.5942	NPC70436
Remote Similarity	0.5938	NPC325294
Remote Similarity	0.5938	NPC100414
Remote Similarity	0.5938	NPC321822
Remote Similarity	0.5938	NPC43000
Remote Similarity	0.5935	NPC43275
Remote Similarity	0.5935	NPC126002
Remote Similarity	0.5935	NPC93071
Remote Similarity	0.5933	NPC266937
Remote Similarity	0.5933	NPC176279
Remote Similarity	0.5933	NPC227553
Remote Similarity	0.5933	NPC260323
Remote Similarity	0.5933	NPC469912
Remote Similarity	0.5933	NPC77772
Remote Similarity	0.5933	NPC470770
Remote Similarity	0.593	NPC476151
Remote Similarity	0.5926	NPC149571
Remote Similarity	0.5924	NPC474862
Remote Similarity	0.5918	NPC271274
Remote Similarity	0.5917	NPC473922
Remote Similarity	0.5915	NPC163810
Remote Similarity	0.5915	NPC132847
Remote Similarity	0.5909	NPC187993
Remote Similarity	0.5909	NPC238176
Remote Similarity	0.5906	NPC189908
Remote Similarity	0.5903	NPC211885
Remote Similarity	0.5903	NPC72729
Remote Similarity	0.5903	NPC129373
Remote Similarity	0.5903	NPC48730
Remote Similarity	0.5903	NPC248396
Remote Similarity	0.5894	NPC250323
Remote Similarity	0.5894	NPC98372
Remote Similarity	0.589	NPC326966
Remote Similarity	0.589	NPC472793
Remote Similarity	0.5887	NPC27323
Remote Similarity	0.5887	NPC316301
Remote Similarity	0.5882	NPC10286
Remote Similarity	0.5882	NPC213
Remote Similarity	0.5882	NPC192948
Remote Similarity	0.5882	NPC35797
Remote Similarity	0.5878	NPC151477
Remote Similarity	0.5875	NPC124030
Remote Similarity	0.5874	NPC225464
Remote Similarity	0.5871	NPC206
Remote Similarity	0.5867	NPC141782
Remote Similarity	0.5867	NPC477527
Remote Similarity	0.5867	NPC132720
Remote Similarity	0.5864	NPC271808
Remote Similarity	0.5864	NPC478147
Remote Similarity	0.5862	NPC477685
Remote Similarity	0.5862	NPC477565
Remote Similarity	0.5862	NPC103379
Remote Similarity	0.586	NPC56634
Remote Similarity	0.586	NPC45663
Remote Similarity	0.586	NPC164852
Remote Similarity	0.5857	NPC204210
Remote Similarity	0.5857	NPC270547
Remote Similarity	0.5855	NPC141003
Remote Similarity	0.5855	NPC35344
Remote Similarity	0.5854	NPC244866
Remote Similarity	0.5854	NPC473047
Remote Similarity	0.5854	NPC313663
Remote Similarity	0.5854	NPC474200
Remote Similarity	0.5852	NPC82285
Remote Similarity	0.5852	NPC133011
Remote Similarity	0.585	NPC303141
Remote Similarity	0.5849	NPC211218
Remote Similarity	0.5848	NPC328824
Remote Similarity	0.5848	NPC16188
Remote Similarity	0.5847	NPC298979
Remote Similarity	0.5845	NPC26244
Remote Similarity	0.5844	NPC137496
Remote Similarity	0.5844	NPC257540
Remote Similarity	0.5844	NPC247858
Remote Similarity	0.5844	NPC92
Remote Similarity	0.5844	NPC308311
Remote Similarity	0.5844	NPC469663
Remote Similarity	0.5844	NPC474387
Remote Similarity	0.5844	NPC477137
Remote Similarity	0.5844	NPC474358
Remote Similarity	0.5844	NPC38893
Remote Similarity	0.5844	NPC154511
Remote Similarity	0.5843	NPC131440
Remote Similarity	0.5843	NPC237227
Remote Similarity	0.5843	NPC476531
Remote Similarity	0.5843	NPC6570
Remote Similarity	0.5839	NPC218323
Remote Similarity	0.5839	NPC61885
Remote Similarity	0.5839	NPC63698
Remote Similarity	0.5839	NPC262365
Remote Similarity	0.5838	NPC473491
Remote Similarity	0.5838	NPC476743

Drug Structure

NPD6106 OpenBabel08211708292D 32 34 0 0 0 0 0 0 0 0999 V2000 3.1551 -1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 3.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 3.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 2.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 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 0.9230 2.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 -0.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -2.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 26 1 0 0 0 0 11 26 1 0 0 0 0 12 26 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 21 25 2 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 24 29 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015833
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.26
ALogP	2.41
MLogP	3.44
XLogP	6.352
HDA	4
HBD	2
Rotatable Bonds	15
TPSA	90.59
RO5 Violation	1