NPASS drugs

Drug Information

Drug ID:	NPD5288
Drug Name:
Molecular Formula:	C22H31Cl
Canonical SMILES:	Clc1cc(/C=CCC2CCCCCC2)ccc1C1CCCCC1
Standard InCHI:	InChI=1S/C22H31Cl/c23-22-17-19(12-8-11-18-9-4-1-2-5-10-18)15-16-21(22)20-13-6-3-7-14-20/h8,12,15-18,20H,1-7,9-11,13-14H2/b12-8-
Standard InCHIKey:	NDXQJQCGBAIFER-WQLSENKSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5288

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	774
0.1-0.2	2034
0.2-0.3	9542
0.3-0.4	14065
0.4-0.5	3776
0.5-0.6	582
0.6-0.7	89
0.7-0.8	28
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	0.7564	NPC198023
Intermediate Similarity	0.7561	NPC54269
Intermediate Similarity	0.7436	NPC88566
Intermediate Similarity	0.7375	NPC267443
Intermediate Similarity	0.7308	NPC22786
Intermediate Similarity	0.725	NPC178527
Intermediate Similarity	0.7215	NPC113670
Intermediate Similarity	0.7209	NPC3190
Intermediate Similarity	0.7209	NPC249018
Intermediate Similarity	0.7179	NPC246588
Intermediate Similarity	0.7179	NPC210849
Intermediate Similarity	0.7179	NPC248705
Intermediate Similarity	0.7179	NPC135924
Intermediate Similarity	0.7179	NPC54368
Intermediate Similarity	0.7125	NPC155172
Intermediate Similarity	0.7125	NPC32312
Intermediate Similarity	0.7089	NPC71009
Intermediate Similarity	0.7059	NPC474559
Intermediate Similarity	0.7045	NPC159661
Intermediate Similarity	0.7024	NPC135433
Intermediate Similarity	0.7024	NPC87099
Intermediate Similarity	0.7024	NPC280135
Intermediate Similarity	0.7024	NPC226999
Intermediate Similarity	0.7024	NPC193578
Intermediate Similarity	0.7024	NPC158028
Intermediate Similarity	0.7024	NPC39799
Intermediate Similarity	0.7024	NPC1008
Intermediate Similarity	0.7	NPC45756
Remote Similarity	0.6962	NPC200624
Remote Similarity	0.6951	NPC6107
Remote Similarity	0.6923	NPC36357
Remote Similarity	0.6923	NPC114327
Remote Similarity	0.6923	NPC8235
Remote Similarity	0.6914	NPC291066
Remote Similarity	0.6905	NPC72670
Remote Similarity	0.6883	NPC198841
Remote Similarity	0.6875	NPC29680
Remote Similarity	0.686	NPC258492
Remote Similarity	0.686	NPC96835
Remote Similarity	0.6829	NPC113837
Remote Similarity	0.6829	NPC289915
Remote Similarity	0.6795	NPC300345
Remote Similarity	0.6795	NPC65873
Remote Similarity	0.6795	NPC120441
Remote Similarity	0.6795	NPC212114
Remote Similarity	0.6786	NPC297358
Remote Similarity	0.6786	NPC213570
Remote Similarity	0.6786	NPC246822
Remote Similarity	0.6786	NPC139416
Remote Similarity	0.6786	NPC473206
Remote Similarity	0.6782	NPC307195
Remote Similarity	0.6778	NPC315216
Remote Similarity	0.6753	NPC149436
Remote Similarity	0.675	NPC238023
Remote Similarity	0.675	NPC150196
Remote Similarity	0.675	NPC310758
Remote Similarity	0.6742	NPC245896
Remote Similarity	0.6742	NPC66270
Remote Similarity	0.6731	NPC474910
Remote Similarity	0.6707	NPC264470
Remote Similarity	0.6706	NPC251490
Remote Similarity	0.6706	NPC263385
Remote Similarity	0.6667	NPC66517
Remote Similarity	0.6667	NPC269586
Remote Similarity	0.6667	NPC200745
Remote Similarity	0.6667	NPC22760
Remote Similarity	0.6625	NPC147062
Remote Similarity	0.6593	NPC50063
Remote Similarity	0.6585	NPC21211
Remote Similarity	0.6556	NPC103488
Remote Similarity	0.6552	NPC1901
Remote Similarity	0.6538	NPC277704
Remote Similarity	0.65	NPC64270
Remote Similarity	0.65	NPC18259
Remote Similarity	0.65	NPC119076
Remote Similarity	0.6489	NPC133162
Remote Similarity	0.6458	NPC60408
Remote Similarity	0.6444	NPC9796
Remote Similarity	0.6429	NPC36440
Remote Similarity	0.642	NPC169110
Remote Similarity	0.6413	NPC285716
Remote Similarity	0.6413	NPC17408
Remote Similarity	0.6413	NPC157055
Remote Similarity	0.6374	NPC255345
Remote Similarity	0.6344	NPC242628
Remote Similarity	0.6341	NPC134584
Remote Similarity	0.6333	NPC110264
Remote Similarity	0.6327	NPC298115
Remote Similarity	0.6304	NPC272260
Remote Similarity	0.6277	NPC230068
Remote Similarity	0.6263	NPC26224
Remote Similarity	0.6237	NPC164449
Remote Similarity	0.6237	NPC477703
Remote Similarity	0.6237	NPC184030
Remote Similarity	0.6222	NPC276699
Remote Similarity	0.6207	NPC5324
Remote Similarity	0.62	NPC220596
Remote Similarity	0.62	NPC125226
Remote Similarity	0.619	NPC50266
Remote Similarity	0.618	NPC212463
Remote Similarity	0.6146	NPC95429
Remote Similarity	0.6146	NPC267704
Remote Similarity	0.6145	NPC45255
Remote Similarity	0.6129	NPC139901
Remote Similarity	0.6129	NPC151405
Remote Similarity	0.6122	NPC69057
Remote Similarity	0.6121	NPC320656
Remote Similarity	0.6105	NPC121478
Remote Similarity	0.6105	NPC73637
Remote Similarity	0.6087	NPC290638
Remote Similarity	0.6087	NPC179726
Remote Similarity	0.6087	NPC298023
Remote Similarity	0.6042	NPC477770
Remote Similarity	0.6042	NPC149263
Remote Similarity	0.6024	NPC147578
Remote Similarity	0.6023	NPC200936
Remote Similarity	0.6022	NPC224544
Remote Similarity	0.598	NPC323420
Remote Similarity	0.598	NPC153885
Remote Similarity	0.5962	NPC219573
Remote Similarity	0.5962	NPC185208
Remote Similarity	0.5955	NPC229235
Remote Similarity	0.5955	NPC95289
Remote Similarity	0.5946	NPC146096
Remote Similarity	0.5938	NPC283012
Remote Similarity	0.5938	NPC475199
Remote Similarity	0.5926	NPC471310
Remote Similarity	0.5922	NPC238219
Remote Similarity	0.5918	NPC474354
Remote Similarity	0.5918	NPC252067
Remote Similarity	0.5918	NPC475710
Remote Similarity	0.5918	NPC99482
Remote Similarity	0.5917	NPC14287
Remote Similarity	0.5909	NPC311343
Remote Similarity	0.5909	NPC239931
Remote Similarity	0.5909	NPC82770
Remote Similarity	0.5909	NPC78954
Remote Similarity	0.5905	NPC239185
Remote Similarity	0.5905	NPC324602
Remote Similarity	0.5905	NPC226041
Remote Similarity	0.5895	NPC95868
Remote Similarity	0.5889	NPC208302
Remote Similarity	0.5889	NPC74458
Remote Similarity	0.5882	NPC133461
Remote Similarity	0.5882	NPC475023
Remote Similarity	0.5882	NPC475059
Remote Similarity	0.5876	NPC119677
Remote Similarity	0.587	NPC189371
Remote Similarity	0.5865	NPC260233
Remote Similarity	0.5859	NPC93843
Remote Similarity	0.5859	NPC243166
Remote Similarity	0.5859	NPC474211
Remote Similarity	0.5849	NPC134882
Remote Similarity	0.5849	NPC49994
Remote Similarity	0.5843	NPC16190
Remote Similarity	0.5843	NPC169222
Remote Similarity	0.5843	NPC98880
Remote Similarity	0.5843	NPC235059
Remote Similarity	0.5833	NPC273033
Remote Similarity	0.5833	NPC12936
Remote Similarity	0.5833	NPC231986
Remote Similarity	0.5833	NPC145053
Remote Similarity	0.5826	NPC91452
Remote Similarity	0.5825	NPC59677
Remote Similarity	0.5825	NPC155232
Remote Similarity	0.5825	NPC475057
Remote Similarity	0.5825	NPC1682
Remote Similarity	0.5825	NPC188844
Remote Similarity	0.5824	NPC285679
Remote Similarity	0.5824	NPC244738
Remote Similarity	0.5824	NPC271437
Remote Similarity	0.5816	NPC168855
Remote Similarity	0.5795	NPC52330
Remote Similarity	0.5794	NPC221825
Remote Similarity	0.5789	NPC469894
Remote Similarity	0.5784	NPC86670
Remote Similarity	0.5784	NPC277277
Remote Similarity	0.5784	NPC274455
Remote Similarity	0.5784	NPC70940
Remote Similarity	0.5773	NPC14326
Remote Similarity	0.5761	NPC108218
Remote Similarity	0.5761	NPC208075
Remote Similarity	0.5761	NPC113000
Remote Similarity	0.5761	NPC122327
Remote Similarity	0.5761	NPC112609
Remote Similarity	0.5758	NPC123476
Remote Similarity	0.5755	NPC265220
Remote Similarity	0.5743	NPC12429
Remote Similarity	0.5743	NPC267262
Remote Similarity	0.5741	NPC109514
Remote Similarity	0.5741	NPC133809
Remote Similarity	0.5741	NPC128248
Remote Similarity	0.5741	NPC136810
Remote Similarity	0.5741	NPC476993
Remote Similarity	0.5741	NPC225079
Remote Similarity	0.5729	NPC328178
Remote Similarity	0.5729	NPC71664
Remote Similarity	0.5729	NPC190567
Remote Similarity	0.5728	NPC470926
Remote Similarity	0.5728	NPC284475

Drug Structure

NPD5288 OpenBabel08211706322D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.6113 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 1.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 0.8660 -1.5000 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 -3.4641 -0.0000 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 1.7321 0.0000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001447; DPR000111
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6913084; 6438730
ChEBI
CAS Number

Drug Properties

Molecular Weight	330.21
ALogP	-0.3313
MLogP	3.77
XLogP	10.552
HDA	0
HBD	0
Rotatable Bonds	5
TPSA	0
RO5 Violation	1