NPASS drugs

Drug Information

Drug ID:	NPD3124
Drug Name:	delequamine hydrochloride
Molecular Formula:	C18H26N2O3S
Canonical SMILES:	COc1ccc2c(c1)CCN1[C@H]2C[C@H]2[C@@H](C1)CCCN2S(=O)(=O)C
Standard InCHI:	InChI=1S/C18H26N2O3S/c1-23-15-5-6-16-13(10-15)7-9-19-12-14-4-3-8-20(24(2,21)22)17(14)11-18(16)19/h5-6,10,14,17-18H,3-4,7-9,11-12H2,1-2H3/t14-,17+,18+/m1/s1
Standard InCHIKey:	JKDBLHWERQWYKF-JLSDUUJJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3124

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	210
0.1-0.2	1262
0.2-0.3	5639
0.3-0.4	7168
0.4-0.5	7260
0.5-0.6	8126
0.6-0.7	831
0.7-0.8	366
0.8-0.85	28
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	0.8435	NPC476567
Intermediate Similarity	0.8435	NPC136860
Intermediate Similarity	0.8435	NPC128019
Intermediate Similarity	0.84	NPC7467
Intermediate Similarity	0.8356	NPC314682
Intermediate Similarity	0.8333	NPC476144
Intermediate Similarity	0.8333	NPC51957
Intermediate Similarity	0.8333	NPC16107
Intermediate Similarity	0.8333	NPC106295
Intermediate Similarity	0.8333	NPC210437
Intermediate Similarity	0.8312	NPC187022
Intermediate Similarity	0.8312	NPC80129
Intermediate Similarity	0.8299	NPC474915
Intermediate Similarity	0.8299	NPC188163
Intermediate Similarity	0.8299	NPC213206
Intermediate Similarity	0.8299	NPC328750
Intermediate Similarity	0.8299	NPC470925
Intermediate Similarity	0.8105	NPC92541
Intermediate Similarity	0.8079	NPC185838
Intermediate Similarity	0.8052	NPC97221
Intermediate Similarity	0.8052	NPC88249
Intermediate Similarity	0.8052	NPC192768
Intermediate Similarity	0.8052	NPC151895
Intermediate Similarity	0.8052	NPC220858
Intermediate Similarity	0.8025	NPC247639
Intermediate Similarity	0.8025	NPC146288
Intermediate Similarity	0.8025	NPC25084
Intermediate Similarity	0.8	NPC476579
Intermediate Similarity	0.7986	NPC160193
Intermediate Similarity	0.7974	NPC144863
Intermediate Similarity	0.7974	NPC321505
Intermediate Similarity	0.7974	NPC179825
Intermediate Similarity	0.7974	NPC191376
Intermediate Similarity	0.7962	NPC127674
Intermediate Similarity	0.7962	NPC5238
Intermediate Similarity	0.7962	NPC172765
Intermediate Similarity	0.7962	NPC469817
Intermediate Similarity	0.7962	NPC295691
Intermediate Similarity	0.7962	NPC216459
Intermediate Similarity	0.7962	NPC278799
Intermediate Similarity	0.7962	NPC138487
Intermediate Similarity	0.7962	NPC276588
Intermediate Similarity	0.7962	NPC207757
Intermediate Similarity	0.7962	NPC39701
Intermediate Similarity	0.7962	NPC204828
Intermediate Similarity	0.7962	NPC41178
Intermediate Similarity	0.7962	NPC54379
Intermediate Similarity	0.7962	NPC110416
Intermediate Similarity	0.7962	NPC2413
Intermediate Similarity	0.7962	NPC249797
Intermediate Similarity	0.7962	NPC189266
Intermediate Similarity	0.7962	NPC184026
Intermediate Similarity	0.7962	NPC193949
Intermediate Similarity	0.7961	NPC130926
Intermediate Similarity	0.795	NPC121275
Intermediate Similarity	0.795	NPC4138
Intermediate Similarity	0.795	NPC284183
Intermediate Similarity	0.7949	NPC210148
Intermediate Similarity	0.7949	NPC233029
Intermediate Similarity	0.7945	NPC325568
Intermediate Similarity	0.7925	NPC216816
Intermediate Similarity	0.7922	NPC246587
Intermediate Similarity	0.7922	NPC475959
Intermediate Similarity	0.7922	NPC428
Intermediate Similarity	0.7922	NPC147390
Intermediate Similarity	0.7922	NPC476571
Intermediate Similarity	0.7922	NPC135538
Intermediate Similarity	0.7922	NPC24233
Intermediate Similarity	0.7885	NPC81733
Intermediate Similarity	0.7885	NPC326316
Intermediate Similarity	0.7871	NPC219162
Intermediate Similarity	0.7857	NPC476151
Intermediate Similarity	0.7852	NPC253429
Intermediate Similarity	0.7799	NPC31311
Intermediate Similarity	0.7799	NPC234392
Intermediate Similarity	0.7778	NPC475393
Intermediate Similarity	0.7771	NPC476568
Intermediate Similarity	0.7758	NPC109925
Intermediate Similarity	0.7756	NPC103379
Intermediate Similarity	0.7756	NPC60538
Intermediate Similarity	0.7756	NPC207824
Intermediate Similarity	0.7756	NPC477565
Intermediate Similarity	0.7742	NPC253883
Intermediate Similarity	0.7742	NPC90844
Intermediate Similarity	0.7742	NPC95075
Intermediate Similarity	0.7736	NPC123323
Intermediate Similarity	0.7722	NPC37272
Intermediate Similarity	0.7707	NPC274026
Intermediate Similarity	0.7702	NPC111485
Intermediate Similarity	0.7702	NPC477080
Intermediate Similarity	0.7692	NPC217277
Intermediate Similarity	0.7692	NPC130941
Intermediate Similarity	0.7683	NPC250846
Intermediate Similarity	0.7683	NPC317272
Intermediate Similarity	0.7683	NPC42549
Intermediate Similarity	0.7683	NPC268503
Intermediate Similarity	0.7683	NPC256012
Intermediate Similarity	0.7683	NPC240841
Intermediate Similarity	0.7658	NPC76213
Intermediate Similarity	0.7658	NPC277669
Intermediate Similarity	0.764	NPC476572
Intermediate Similarity	0.7625	NPC78733
Intermediate Similarity	0.7625	NPC325871
Intermediate Similarity	0.7625	NPC99659
Intermediate Similarity	0.7622	NPC232514
Intermediate Similarity	0.7622	NPC238530
Intermediate Similarity	0.7622	NPC276944
Intermediate Similarity	0.761	NPC148898
Intermediate Similarity	0.761	NPC470924
Intermediate Similarity	0.761	NPC82285
Intermediate Similarity	0.761	NPC133011
Intermediate Similarity	0.7603	NPC172403
Intermediate Similarity	0.7593	NPC221864
Intermediate Similarity	0.7593	NPC106786
Intermediate Similarity	0.759	NPC66573
Intermediate Similarity	0.7584	NPC160692
Intermediate Similarity	0.7578	NPC203784
Intermediate Similarity	0.7578	NPC147091
Intermediate Similarity	0.7578	NPC126519
Intermediate Similarity	0.7578	NPC170503
Intermediate Similarity	0.7576	NPC13916
Intermediate Similarity	0.7576	NPC264850
Intermediate Similarity	0.7561	NPC59567
Intermediate Similarity	0.756	NPC251580
Intermediate Similarity	0.756	NPC12424
Intermediate Similarity	0.756	NPC129518
Intermediate Similarity	0.756	NPC41376
Intermediate Similarity	0.755	NPC131204
Intermediate Similarity	0.755	NPC7018
Intermediate Similarity	0.755	NPC301050
Intermediate Similarity	0.7546	NPC235143
Intermediate Similarity	0.7546	NPC166014
Intermediate Similarity	0.7546	NPC232924
Intermediate Similarity	0.7546	NPC205255
Intermediate Similarity	0.7546	NPC160298
Intermediate Similarity	0.7546	NPC230956
Intermediate Similarity	0.7546	NPC266753
Intermediate Similarity	0.7546	NPC306902
Intermediate Similarity	0.7546	NPC477559
Intermediate Similarity	0.7546	NPC119649
Intermediate Similarity	0.7546	NPC27410
Intermediate Similarity	0.7546	NPC271388
Intermediate Similarity	0.7531	NPC79328
Intermediate Similarity	0.7516	NPC244112
Intermediate Similarity	0.7515	NPC24465
Intermediate Similarity	0.75	NPC76682
Intermediate Similarity	0.75	NPC115284
Intermediate Similarity	0.75	NPC79402
Intermediate Similarity	0.75	NPC317145
Intermediate Similarity	0.75	NPC26601
Intermediate Similarity	0.75	NPC317439
Intermediate Similarity	0.75	NPC10908
Intermediate Similarity	0.75	NPC276890
Intermediate Similarity	0.75	NPC227060
Intermediate Similarity	0.75	NPC63646
Intermediate Similarity	0.75	NPC80759
Intermediate Similarity	0.75	NPC198498
Intermediate Similarity	0.7485	NPC7393
Intermediate Similarity	0.7485	NPC118804
Intermediate Similarity	0.7483	NPC11147
Intermediate Similarity	0.7455	NPC1229
Intermediate Similarity	0.7453	NPC2295
Intermediate Similarity	0.7453	NPC477564
Intermediate Similarity	0.7439	NPC249274
Intermediate Similarity	0.7439	NPC205167
Intermediate Similarity	0.7438	NPC85747
Intermediate Similarity	0.7438	NPC8337
Intermediate Similarity	0.7436	NPC294249
Intermediate Similarity	0.7413	NPC321133
Intermediate Similarity	0.741	NPC225774
Intermediate Similarity	0.7407	NPC93593
Intermediate Similarity	0.7407	NPC76079
Intermediate Similarity	0.74	NPC118419
Intermediate Similarity	0.7396	NPC108434
Intermediate Similarity	0.7396	NPC475215
Intermediate Similarity	0.7391	NPC476580
Intermediate Similarity	0.7378	NPC92191
Intermediate Similarity	0.7378	NPC59028
Intermediate Similarity	0.7375	NPC223125
Intermediate Similarity	0.7368	NPC293093
Intermediate Similarity	0.7365	NPC476432
Intermediate Similarity	0.7365	NPC24264
Intermediate Similarity	0.7365	NPC219341
Intermediate Similarity	0.7362	NPC180756
Intermediate Similarity	0.7362	NPC323443
Intermediate Similarity	0.7362	NPC29647
Intermediate Similarity	0.7362	NPC186063
Intermediate Similarity	0.7353	NPC2314
Intermediate Similarity	0.7349	NPC233650
Intermediate Similarity	0.7349	NPC324144
Intermediate Similarity	0.7349	NPC476569
Intermediate Similarity	0.7341	NPC239584
Intermediate Similarity	0.7333	NPC97072
Intermediate Similarity	0.7333	NPC215829
Intermediate Similarity	0.7321	NPC12053
Intermediate Similarity	0.7321	NPC474931
Intermediate Similarity	0.7321	NPC81218
Intermediate Similarity	0.7321	NPC117188
Intermediate Similarity	0.7321	NPC306555
Intermediate Similarity	0.7321	NPC205421

Drug Structure

NPD3124 OpenBabel08211702562D 24 27 0 0 1 0 0 0 0 0999 V2000 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 4.3301 2.5000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 14 4 1 6 0 0 0 14 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 17 11 1 6 0 0 0 17 20 1 0 0 0 0 18 19 1 6 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000905
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	350.17
ALogP	-1.3097
MLogP	2.78
XLogP	2.138
HDA	4
HBD	0
Rotatable Bonds	4
TPSA	58.23
RO5 Violation	0