NPASS drugs

Drug Information

Drug ID:	NPD3693
Drug Name:
Molecular Formula:	C19H30N2O3S
Canonical SMILES:	OCCSCC(=NCCCOc1cccc(c1)CN1CCCCC1)O
Standard InCHI:	InChI=1S/C19H30N2O3S/c22-11-13-25-16-19(23)20-8-5-12-24-18-7-4-6-17(14-18)15-21-9-2-1-3-10-21/h4,6-7,14,22H,1-3,5,8-13,15-16H2,(H,20,23)
Standard InCHIKey:	ZRVDLLKTYZXNAD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3693

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	129
0.1-0.2	1264
0.2-0.3	7621
0.3-0.4	5231
0.4-0.5	7251
0.5-0.6	8163
0.6-0.7	1166
0.7-0.8	65
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	0.7852	NPC17388
Intermediate Similarity	0.7852	NPC53596
Intermediate Similarity	0.7852	NPC289330
Intermediate Similarity	0.7852	NPC160120
Intermediate Similarity	0.7852	NPC471308
Intermediate Similarity	0.781	NPC471315
Intermediate Similarity	0.781	NPC471314
Intermediate Similarity	0.7606	NPC471321
Intermediate Similarity	0.7606	NPC471306
Intermediate Similarity	0.7591	NPC263835
Intermediate Similarity	0.7413	NPC172403
Intermediate Similarity	0.7376	NPC217277
Intermediate Similarity	0.7365	NPC416184
Intermediate Similarity	0.732	NPC189908
Intermediate Similarity	0.731	NPC160193
Intermediate Similarity	0.7285	NPC123761
Intermediate Similarity	0.7266	NPC256369
Intermediate Similarity	0.726	NPC308885
Intermediate Similarity	0.726	NPC255550
Intermediate Similarity	0.7248	NPC307682
Intermediate Similarity	0.7214	NPC321133
Intermediate Similarity	0.7211	NPC130595
Intermediate Similarity	0.7211	NPC93882
Intermediate Similarity	0.7208	NPC110337
Intermediate Similarity	0.7197	NPC274026
Intermediate Similarity	0.7162	NPC313737
Intermediate Similarity	0.7162	NPC6854
Intermediate Similarity	0.7162	NPC285078
Intermediate Similarity	0.7152	NPC36434
Intermediate Similarity	0.7133	NPC131204
Intermediate Similarity	0.7133	NPC301050
Intermediate Similarity	0.7115	NPC476151
Intermediate Similarity	0.7114	NPC218530
Intermediate Similarity	0.7105	NPC314682
Intermediate Similarity	0.7105	NPC83289
Intermediate Similarity	0.7105	NPC189724
Intermediate Similarity	0.7105	NPC298821
Intermediate Similarity	0.7105	NPC212850
Intermediate Similarity	0.7103	NPC301713
Intermediate Similarity	0.7097	NPC185838
Intermediate Similarity	0.7097	NPC130926
Intermediate Similarity	0.7095	NPC274732
Intermediate Similarity	0.7086	NPC471316
Intermediate Similarity	0.7086	NPC321285
Intermediate Similarity	0.7083	NPC95733
Intermediate Similarity	0.7083	NPC62101
Intermediate Similarity	0.7059	NPC188163
Intermediate Similarity	0.7059	NPC166837
Intermediate Similarity	0.7059	NPC213206
Intermediate Similarity	0.7059	NPC474915
Intermediate Similarity	0.7059	NPC328750
Intermediate Similarity	0.7055	NPC251571
Intermediate Similarity	0.7032	NPC136951
Intermediate Similarity	0.7032	NPC161155
Intermediate Similarity	0.7032	NPC97004
Intermediate Similarity	0.7025	NPC103379
Intermediate Similarity	0.7025	NPC477565
Intermediate Similarity	0.7021	NPC43275
Intermediate Similarity	0.7014	NPC211218
Intermediate Similarity	0.7007	NPC155838
Intermediate Similarity	0.7006	NPC191376
Intermediate Similarity	0.7006	NPC179825
Intermediate Similarity	0.7006	NPC321505
Intermediate Similarity	0.7	NPC82285
Intermediate Similarity	0.7	NPC133011
Remote Similarity	0.6987	NPC97282
Remote Similarity	0.6985	NPC95977
Remote Similarity	0.698	NPC247018
Remote Similarity	0.698	NPC307123
Remote Similarity	0.698	NPC97870
Remote Similarity	0.6978	NPC303370
Remote Similarity	0.6975	NPC147091
Remote Similarity	0.6968	NPC135349
Remote Similarity	0.6962	NPC428
Remote Similarity	0.6962	NPC135538
Remote Similarity	0.6962	NPC24233
Remote Similarity	0.6962	NPC147390
Remote Similarity	0.6962	NPC246587
Remote Similarity	0.6962	NPC476571
Remote Similarity	0.6959	NPC52029
Remote Similarity	0.6959	NPC35961
Remote Similarity	0.6959	NPC195749
Remote Similarity	0.6957	NPC315257
Remote Similarity	0.6943	NPC245974
Remote Similarity	0.6939	NPC153990
Remote Similarity	0.6939	NPC186898
Remote Similarity	0.6933	NPC129603
Remote Similarity	0.6933	NPC148014
Remote Similarity	0.6933	NPC315707
Remote Similarity	0.6933	NPC65490
Remote Similarity	0.6933	NPC78359
Remote Similarity	0.6933	NPC160692
Remote Similarity	0.6933	NPC40389
Remote Similarity	0.6923	NPC247298
Remote Similarity	0.6918	NPC29477
Remote Similarity	0.6913	NPC114102
Remote Similarity	0.6908	NPC7018
Remote Similarity	0.6899	NPC476144
Remote Similarity	0.6899	NPC277857
Remote Similarity	0.6899	NPC16107
Remote Similarity	0.6899	NPC210437
Remote Similarity	0.6899	NPC51957
Remote Similarity	0.6899	NPC106295
Remote Similarity	0.6899	NPC115144
Remote Similarity	0.689	NPC92191
Remote Similarity	0.689	NPC59028
Remote Similarity	0.6879	NPC323948
Remote Similarity	0.6871	NPC25084
Remote Similarity	0.6871	NPC218323
Remote Similarity	0.6871	NPC247639
Remote Similarity	0.6867	NPC471953
Remote Similarity	0.6867	NPC214869
Remote Similarity	0.6867	NPC470392
Remote Similarity	0.6863	NPC41473
Remote Similarity	0.6863	NPC253429
Remote Similarity	0.6863	NPC204848
Remote Similarity	0.6863	NPC160607
Remote Similarity	0.6863	NPC14600
Remote Similarity	0.6863	NPC318591
Remote Similarity	0.6863	NPC312770
Remote Similarity	0.6863	NPC231163
Remote Similarity	0.6859	NPC128019
Remote Similarity	0.6859	NPC476567
Remote Similarity	0.6859	NPC136860
Remote Similarity	0.6855	NPC470935
Remote Similarity	0.6855	NPC7467
Remote Similarity	0.6855	NPC471032
Remote Similarity	0.6848	NPC18402
Remote Similarity	0.6848	NPC215829
Remote Similarity	0.6848	NPC97072
Remote Similarity	0.6846	NPC470706
Remote Similarity	0.6842	NPC192596
Remote Similarity	0.6839	NPC470925
Remote Similarity	0.6838	NPC146530
Remote Similarity	0.6832	NPC476568
Remote Similarity	0.6818	NPC231572
Remote Similarity	0.6813	NPC60538
Remote Similarity	0.6813	NPC258222
Remote Similarity	0.6813	NPC207824
Remote Similarity	0.681	NPC295691
Remote Similarity	0.681	NPC204828
Remote Similarity	0.681	NPC278799
Remote Similarity	0.681	NPC2413
Remote Similarity	0.681	NPC110416
Remote Similarity	0.681	NPC207757
Remote Similarity	0.681	NPC189266
Remote Similarity	0.681	NPC193949
Remote Similarity	0.681	NPC276588
Remote Similarity	0.681	NPC184026
Remote Similarity	0.681	NPC39701
Remote Similarity	0.681	NPC469817
Remote Similarity	0.681	NPC172765
Remote Similarity	0.681	NPC5238
Remote Similarity	0.681	NPC249797
Remote Similarity	0.681	NPC54379
Remote Similarity	0.681	NPC127674
Remote Similarity	0.6803	NPC141739
Remote Similarity	0.6803	NPC320242
Remote Similarity	0.6803	NPC136112
Remote Similarity	0.679	NPC148898
Remote Similarity	0.6788	NPC216816
Remote Similarity	0.6786	NPC250846
Remote Similarity	0.6786	NPC317272
Remote Similarity	0.6786	NPC42549
Remote Similarity	0.6786	NPC268503
Remote Similarity	0.6786	NPC256012
Remote Similarity	0.6786	NPC240841
Remote Similarity	0.6781	NPC328267
Remote Similarity	0.677	NPC97221
Remote Similarity	0.677	NPC192768
Remote Similarity	0.677	NPC220858
Remote Similarity	0.677	NPC88249
Remote Similarity	0.677	NPC151895
Remote Similarity	0.677	NPC47672
Remote Similarity	0.6767	NPC51633
Remote Similarity	0.6763	NPC165646
Remote Similarity	0.6757	NPC251466
Remote Similarity	0.6755	NPC118419
Remote Similarity	0.6753	NPC193528
Remote Similarity	0.6752	NPC78530
Remote Similarity	0.675	NPC76412
Remote Similarity	0.675	NPC475959
Remote Similarity	0.6748	NPC2295
Remote Similarity	0.6748	NPC477564
Remote Similarity	0.6747	NPC205167
Remote Similarity	0.6747	NPC249274
Remote Similarity	0.6744	NPC49353
Remote Similarity	0.6741	NPC470393
Remote Similarity	0.6736	NPC41801
Remote Similarity	0.6732	NPC277042
Remote Similarity	0.6732	NPC73883
Remote Similarity	0.6732	NPC136330
Remote Similarity	0.6732	NPC255817
Remote Similarity	0.6732	NPC205178
Remote Similarity	0.6732	NPC251454
Remote Similarity	0.6732	NPC230698
Remote Similarity	0.6732	NPC196609
Remote Similarity	0.6728	NPC277669
Remote Similarity	0.6728	NPC76213
Remote Similarity	0.6714	NPC26524

Drug Structure

NPD3693 OpenBabel08211703112D 27 28 0 0 0 0 0 0 0 0999 V2000 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 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 -2.5000 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 0.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 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 -4.3301 -5.5000 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 1.7321 2.0000 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 0.8660 1.5000 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 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 O 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 -4.3301 -4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 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 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 24 1 0 0 0 0 13 25 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 21 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 3 0 0 0 19 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000771
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	124488
ChEBI
CAS Number

Drug Properties

Molecular Weight	366.20
ALogP	-1.589
MLogP	2.89
XLogP	2.768
HDA	4
HBD	2
Rotatable Bonds	13
TPSA	90.59
RO5 Violation	1