NPASS drugs

Drug Information

Drug ID:	NPD6382
Drug Name:	SB-206284A
Molecular Formula:	C25H35NO2
Canonical SMILES:	C(CCOc1ccc(cc1)OCc1ccccc1)CCCCN1CCCCC1
Standard InCHI:	InChI=1S/C25H35NO2/c1(2-8-18-26-19-9-5-10-20-26)3-11-21-27-24-14-16-25(17-15-24)28-22-23-12-6-4-7-13-23/h4,6-7,12-17H,1-3,5,8-11,18-22H2
Standard InCHIKey:	RUUQQYYBMMZSNJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6382

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	136
0.1-0.2	1042
0.2-0.3	4179
0.3-0.4	9116
0.4-0.5	3628
0.5-0.6	9014
0.6-0.7	3536
0.7-0.8	235
0.8-0.85	4
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	0.8362	NPC95977
Intermediate Similarity	0.8017	NPC326801
Intermediate Similarity	0.8016	NPC255253
Intermediate Similarity	0.8016	NPC328267
Intermediate Similarity	0.7984	NPC263835
Intermediate Similarity	0.784	NPC321133
Intermediate Similarity	0.776	NPC256369
Intermediate Similarity	0.7705	NPC26524
Intermediate Similarity	0.7686	NPC266932
Intermediate Similarity	0.7638	NPC318357
Intermediate Similarity	0.7619	NPC43275
Intermediate Similarity	0.7576	NPC283079
Intermediate Similarity	0.7565	NPC313918
Intermediate Similarity	0.7557	NPC218323
Intermediate Similarity	0.7537	NPC474200
Intermediate Similarity	0.7537	NPC118419
Intermediate Similarity	0.7536	NPC189724
Intermediate Similarity	0.7536	NPC212850
Intermediate Similarity	0.7536	NPC83289
Intermediate Similarity	0.75	NPC172403
Intermediate Similarity	0.75	NPC471576
Intermediate Similarity	0.7481	NPC325568
Intermediate Similarity	0.7479	NPC470393
Intermediate Similarity	0.7479	NPC475269
Intermediate Similarity	0.7462	NPC211218
Intermediate Similarity	0.7458	NPC192596
Intermediate Similarity	0.7447	NPC247298
Intermediate Similarity	0.7442	NPC475839
Intermediate Similarity	0.744	NPC301321
Intermediate Similarity	0.744	NPC303370
Intermediate Similarity	0.7414	NPC95755
Intermediate Similarity	0.741	NPC314682
Intermediate Similarity	0.7405	NPC62101
Intermediate Similarity	0.7405	NPC95733
Intermediate Similarity	0.7395	NPC108875
Intermediate Similarity	0.7395	NPC38079
Intermediate Similarity	0.7385	NPC471314
Intermediate Similarity	0.7385	NPC471315
Intermediate Similarity	0.7373	NPC51633
Intermediate Similarity	0.7372	NPC11147
Intermediate Similarity	0.7364	NPC212559
Intermediate Similarity	0.7357	NPC213206
Intermediate Similarity	0.7357	NPC328750
Intermediate Similarity	0.7357	NPC188163
Intermediate Similarity	0.7357	NPC474915
Intermediate Similarity	0.7355	NPC186469
Intermediate Similarity	0.7348	NPC320242
Intermediate Similarity	0.7348	NPC29477
Intermediate Similarity	0.7348	NPC141739
Intermediate Similarity	0.7348	NPC136112
Intermediate Similarity	0.7344	NPC59561
Intermediate Similarity	0.7344	NPC172253
Intermediate Similarity	0.7344	NPC32152
Intermediate Similarity	0.7343	NPC473934
Intermediate Similarity	0.7343	NPC245974
Intermediate Similarity	0.7339	NPC474920
Intermediate Similarity	0.7333	NPC42383
Intermediate Similarity	0.7333	NPC473855
Intermediate Similarity	0.7328	NPC307020
Intermediate Similarity	0.7319	NPC167944
Intermediate Similarity	0.7319	NPC42793
Intermediate Similarity	0.7319	NPC231884
Intermediate Similarity	0.7295	NPC97811
Intermediate Similarity	0.7288	NPC316797
Intermediate Similarity	0.7287	NPC17388
Intermediate Similarity	0.7287	NPC53596
Intermediate Similarity	0.7287	NPC474131
Intermediate Similarity	0.7287	NPC471308
Intermediate Similarity	0.7287	NPC160120
Intermediate Similarity	0.7287	NPC232295
Intermediate Similarity	0.7287	NPC289330
Intermediate Similarity	0.7279	NPC274732
Intermediate Similarity	0.7279	NPC471953
Intermediate Similarity	0.7273	NPC189908
Intermediate Similarity	0.7273	NPC113457
Intermediate Similarity	0.7266	NPC318591
Intermediate Similarity	0.7266	NPC231163
Intermediate Similarity	0.7266	NPC193528
Intermediate Similarity	0.7266	NPC283616
Intermediate Similarity	0.7265	NPC470161
Intermediate Similarity	0.7259	NPC160193
Intermediate Similarity	0.7258	NPC166837
Intermediate Similarity	0.7244	NPC69539
Intermediate Similarity	0.7236	NPC65855
Intermediate Similarity	0.7236	NPC474272
Intermediate Similarity	0.7236	NPC292758
Intermediate Similarity	0.7234	NPC470925
Intermediate Similarity	0.7227	NPC300166
Intermediate Similarity	0.7226	NPC266425
Intermediate Similarity	0.7222	NPC296085
Intermediate Similarity	0.7213	NPC151530
Intermediate Similarity	0.7213	NPC157473
Intermediate Similarity	0.7209	NPC51341
Intermediate Similarity	0.7209	NPC234956
Intermediate Similarity	0.7197	NPC217277
Intermediate Similarity	0.7194	NPC307682
Intermediate Similarity	0.719	NPC8302
Intermediate Similarity	0.7188	NPC323948
Intermediate Similarity	0.7188	NPC238176
Intermediate Similarity	0.7188	NPC187993
Intermediate Similarity	0.7176	NPC54972
Intermediate Similarity	0.7165	NPC473718
Intermediate Similarity	0.7165	NPC283169
Intermediate Similarity	0.7164	NPC301713
Intermediate Similarity	0.7155	NPC471581
Intermediate Similarity	0.7154	NPC146530
Intermediate Similarity	0.7153	NPC185838
Intermediate Similarity	0.7143	NPC256015
Intermediate Similarity	0.7143	NPC294156
Intermediate Similarity	0.7143	NPC252107
Intermediate Similarity	0.7143	NPC220923
Intermediate Similarity	0.7143	NPC61685
Intermediate Similarity	0.7133	NPC247639
Intermediate Similarity	0.7133	NPC136860
Intermediate Similarity	0.7133	NPC128019
Intermediate Similarity	0.7133	NPC25084
Intermediate Similarity	0.7133	NPC135349
Intermediate Similarity	0.7133	NPC476567
Intermediate Similarity	0.7131	NPC176971
Intermediate Similarity	0.713	NPC321956
Intermediate Similarity	0.7122	NPC277042
Intermediate Similarity	0.7122	NPC255817
Intermediate Similarity	0.7122	NPC136330
Intermediate Similarity	0.7122	NPC196609
Intermediate Similarity	0.7122	NPC73883
Intermediate Similarity	0.7122	NPC230698
Intermediate Similarity	0.7122	NPC205178
Intermediate Similarity	0.7122	NPC180647
Intermediate Similarity	0.7122	NPC251454
Intermediate Similarity	0.7121	NPC188997
Intermediate Similarity	0.7121	NPC100099
Intermediate Similarity	0.7121	NPC46586
Intermediate Similarity	0.7121	NPC298486
Intermediate Similarity	0.7121	NPC204535
Intermediate Similarity	0.7121	NPC36016
Intermediate Similarity	0.712	NPC21890
Intermediate Similarity	0.7117	NPC125306
Intermediate Similarity	0.7109	NPC290470
Intermediate Similarity	0.7109	NPC81067
Intermediate Similarity	0.7109	NPC9341
Intermediate Similarity	0.7109	NPC154256
Intermediate Similarity	0.7107	NPC283546
Intermediate Similarity	0.7105	NPC8002
Intermediate Similarity	0.7105	NPC259134
Intermediate Similarity	0.7105	NPC99886
Intermediate Similarity	0.7105	NPC177844
Intermediate Similarity	0.7103	NPC71629
Intermediate Similarity	0.7099	NPC83279
Intermediate Similarity	0.7097	NPC149545
Intermediate Similarity	0.7092	NPC231572
Intermediate Similarity	0.709	NPC110131
Intermediate Similarity	0.7087	NPC87563
Intermediate Similarity	0.7077	NPC163036
Intermediate Similarity	0.7077	NPC295259
Intermediate Similarity	0.7073	NPC258171
Intermediate Similarity	0.7073	NPC194034
Intermediate Similarity	0.7073	NPC233320
Intermediate Similarity	0.7073	NPC35543
Intermediate Similarity	0.7071	NPC99078
Intermediate Similarity	0.7068	NPC38761
Intermediate Similarity	0.7068	NPC474130
Intermediate Similarity	0.7068	NPC76465
Intermediate Similarity	0.7068	NPC261992
Intermediate Similarity	0.7059	NPC100870
Intermediate Similarity	0.7055	NPC95075
Intermediate Similarity	0.7055	NPC179825
Intermediate Similarity	0.7055	NPC476144
Intermediate Similarity	0.7055	NPC16107
Intermediate Similarity	0.7055	NPC115144
Intermediate Similarity	0.7055	NPC277857
Intermediate Similarity	0.7055	NPC476151
Intermediate Similarity	0.7055	NPC321505
Intermediate Similarity	0.7055	NPC253883
Intermediate Similarity	0.7055	NPC106295
Intermediate Similarity	0.7055	NPC51957
Intermediate Similarity	0.7055	NPC144863
Intermediate Similarity	0.7055	NPC191376
Intermediate Similarity	0.7055	NPC210437
Intermediate Similarity	0.7055	NPC90844
Intermediate Similarity	0.705	NPC167096
Intermediate Similarity	0.7049	NPC473393
Intermediate Similarity	0.7049	NPC128730
Intermediate Similarity	0.7045	NPC476165
Intermediate Similarity	0.7043	NPC71853
Intermediate Similarity	0.704	NPC2682
Intermediate Similarity	0.704	NPC475852
Intermediate Similarity	0.7039	NPC329640
Intermediate Similarity	0.7037	NPC26879
Intermediate Similarity	0.7037	NPC230479
Intermediate Similarity	0.7037	NPC283049
Intermediate Similarity	0.7037	NPC128321
Intermediate Similarity	0.7037	NPC50315
Intermediate Similarity	0.7034	NPC130926
Intermediate Similarity	0.7031	NPC51345
Intermediate Similarity	0.7029	NPC470392
Intermediate Similarity	0.7029	NPC153019
Intermediate Similarity	0.7029	NPC97870
Intermediate Similarity	0.7029	NPC307123
Intermediate Similarity	0.7029	NPC247018
Intermediate Similarity	0.7023	NPC8283

Drug Structure

NPD6382 OpenBabel08211709092D 28 30 0 0 0 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 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 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 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 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 2 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 25 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 26 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011838
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	381.27
ALogP	-2.541
MLogP	3.88
XLogP	7.534
HDA	1
HBD	0
Rotatable Bonds	12
TPSA	21.7
RO5 Violation	2