NPASS drugs

Drug Information

Drug ID:	NPD3674
Drug Name:
Molecular Formula:	C19H29N3O4S
Canonical SMILES:	CCCCN1CCCC1CN=C(c1cc(cc2c1OC(C2)C)S(=O)(=O)N)O
Standard InCHI:	InChI=1S/C19H29N3O4S/c1-3-4-7-22-8-5-6-15(22)12-21-19(23)17-11-16(27(20,24)25)10-14-9-13(2)26-18(14)17/h10-11,13,15H,3-9,12H2,1-2H3,(H,21,23)(H2,20,24,25)
Standard InCHIKey:	ITVVMWXAZTUXIL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3674

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	141
0.1-0.2	1129
0.2-0.3	5060
0.3-0.4	8069
0.4-0.5	7809
0.5-0.6	8344
0.6-0.7	337
0.7-0.8	1
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	0.7045	NPC208280
Remote Similarity	0.6919	NPC203424
Remote Similarity	0.6919	NPC206372
Remote Similarity	0.6831	NPC283999
Remote Similarity	0.6807	NPC212850
Remote Similarity	0.6807	NPC83289
Remote Similarity	0.6807	NPC189724
Remote Similarity	0.679	NPC274732
Remote Similarity	0.6723	NPC22014
Remote Similarity	0.6707	NPC477838
Remote Similarity	0.6707	NPC477837
Remote Similarity	0.6706	NPC313414
Remote Similarity	0.6687	NPC471953
Remote Similarity	0.6685	NPC472923
Remote Similarity	0.6667	NPC245974
Remote Similarity	0.6648	NPC254700
Remote Similarity	0.6648	NPC469479
Remote Similarity	0.6647	NPC247298
Remote Similarity	0.6603	NPC43275
Remote Similarity	0.6585	NPC247018
Remote Similarity	0.6585	NPC97870
Remote Similarity	0.6585	NPC307123
Remote Similarity	0.6575	NPC469505
Remote Similarity	0.6561	NPC263835
Remote Similarity	0.6538	NPC5932
Remote Similarity	0.6522	NPC141739
Remote Similarity	0.6522	NPC136112
Remote Similarity	0.6522	NPC29477
Remote Similarity	0.6474	NPC474649
Remote Similarity	0.6474	NPC474652
Remote Similarity	0.6471	NPC204546
Remote Similarity	0.6464	NPC313375
Remote Similarity	0.6464	NPC314725
Remote Similarity	0.6448	NPC90984
Remote Similarity	0.644	NPC329731
Remote Similarity	0.6396	NPC477527
Remote Similarity	0.6391	NPC193528
Remote Similarity	0.6386	NPC470392
Remote Similarity	0.6384	NPC256689
Remote Similarity	0.6384	NPC123011
Remote Similarity	0.6378	NPC474881
Remote Similarity	0.6369	NPC264956
Remote Similarity	0.6358	NPC62101
Remote Similarity	0.6358	NPC95733
Remote Similarity	0.6358	NPC128237
Remote Similarity	0.6358	NPC83790
Remote Similarity	0.6354	NPC4910
Remote Similarity	0.6352	NPC160120
Remote Similarity	0.6352	NPC17388
Remote Similarity	0.6352	NPC471308
Remote Similarity	0.6352	NPC289330
Remote Similarity	0.6352	NPC53596
Remote Similarity	0.6352	NPC321133
Remote Similarity	0.6343	NPC324081
Remote Similarity	0.6341	NPC469386
Remote Similarity	0.6335	NPC471315
Remote Similarity	0.6335	NPC150026
Remote Similarity	0.6335	NPC471314
Remote Similarity	0.6331	NPC307682
Remote Similarity	0.6325	NPC470225
Remote Similarity	0.6325	NPC27187
Remote Similarity	0.6319	NPC320242
Remote Similarity	0.6319	NPC81641
Remote Similarity	0.6316	NPC470903
Remote Similarity	0.6316	NPC167763
Remote Similarity	0.6316	NPC470112
Remote Similarity	0.6303	NPC283079
Remote Similarity	0.6299	NPC166837
Remote Similarity	0.6296	NPC211218
Remote Similarity	0.6294	NPC231163
Remote Similarity	0.6294	NPC3049
Remote Similarity	0.6294	NPC318591
Remote Similarity	0.6292	NPC474560
Remote Similarity	0.6289	NPC256369
Remote Similarity	0.6289	NPC283207
Remote Similarity	0.6287	NPC476166
Remote Similarity	0.6287	NPC17343
Remote Similarity	0.6287	NPC280653
Remote Similarity	0.6287	NPC206224
Remote Similarity	0.6287	NPC300875
Remote Similarity	0.6287	NPC196765
Remote Similarity	0.6287	NPC236014
Remote Similarity	0.6287	NPC164574
Remote Similarity	0.6287	NPC268917
Remote Similarity	0.6287	NPC181497
Remote Similarity	0.6287	NPC207892
Remote Similarity	0.6287	NPC129784
Remote Similarity	0.6287	NPC12875
Remote Similarity	0.6287	NPC118114
Remote Similarity	0.6287	NPC129106
Remote Similarity	0.6287	NPC228369
Remote Similarity	0.6287	NPC271945
Remote Similarity	0.6287	NPC150011
Remote Similarity	0.6278	NPC87363
Remote Similarity	0.6264	NPC44649
Remote Similarity	0.6257	NPC474687
Remote Similarity	0.625	NPC13005
Remote Similarity	0.625	NPC232295
Remote Similarity	0.6244	NPC59827
Remote Similarity	0.6244	NPC184933
Remote Similarity	0.6243	NPC475698
Remote Similarity	0.6243	NPC475421
Remote Similarity	0.6242	NPC477839
Remote Similarity	0.6236	NPC47672
Remote Similarity	0.6235	NPC46586
Remote Similarity	0.6235	NPC204535
Remote Similarity	0.6226	NPC329980
Remote Similarity	0.6226	NPC283616
Remote Similarity	0.6222	NPC212699
Remote Similarity	0.6222	NPC207675
Remote Similarity	0.622	NPC103420
Remote Similarity	0.622	NPC102540
Remote Similarity	0.622	NPC188022
Remote Similarity	0.622	NPC17809
Remote Similarity	0.622	NPC285040
Remote Similarity	0.6218	NPC26524
Remote Similarity	0.6216	NPC470936
Remote Similarity	0.6213	NPC85435
Remote Similarity	0.6209	NPC65490
Remote Similarity	0.6209	NPC195766
Remote Similarity	0.6209	NPC40389
Remote Similarity	0.6209	NPC78359
Remote Similarity	0.6209	NPC206736
Remote Similarity	0.6209	NPC148014
Remote Similarity	0.6209	NPC315707
Remote Similarity	0.6205	NPC274717
Remote Similarity	0.6196	NPC474130
Remote Similarity	0.6193	NPC132771
Remote Similarity	0.619	NPC118419
Remote Similarity	0.6188	NPC319320
Remote Similarity	0.6188	NPC287757
Remote Similarity	0.6188	NPC32152
Remote Similarity	0.6183	NPC124657
Remote Similarity	0.6182	NPC276212
Remote Similarity	0.618	NPC258222
Remote Similarity	0.618	NPC262166
Remote Similarity	0.6176	NPC11147
Remote Similarity	0.6176	NPC117048
Remote Similarity	0.6176	NPC115335
Remote Similarity	0.6176	NPC225696
Remote Similarity	0.6176	NPC223008
Remote Similarity	0.6176	NPC97834
Remote Similarity	0.6176	NPC198154
Remote Similarity	0.6176	NPC296915
Remote Similarity	0.6176	NPC124085
Remote Similarity	0.6166	NPC299806
Remote Similarity	0.6162	NPC473502
Remote Similarity	0.6159	NPC106914
Remote Similarity	0.6159	NPC86502
Remote Similarity	0.6159	NPC197351
Remote Similarity	0.6159	NPC246648
Remote Similarity	0.6159	NPC134195
Remote Similarity	0.6154	NPC131440
Remote Similarity	0.6154	NPC169766
Remote Similarity	0.6154	NPC18842
Remote Similarity	0.6149	NPC266741
Remote Similarity	0.6149	NPC474131
Remote Similarity	0.6146	NPC314213
Remote Similarity	0.6145	NPC153990
Remote Similarity	0.6145	NPC251571
Remote Similarity	0.6141	NPC4304
Remote Similarity	0.6141	NPC18402
Remote Similarity	0.6136	NPC189908
Remote Similarity	0.6136	NPC9373
Remote Similarity	0.6135	NPC302211
Remote Similarity	0.6135	NPC188997
Remote Similarity	0.6133	NPC233926
Remote Similarity	0.6133	NPC51543
Remote Similarity	0.6131	NPC114102
Remote Similarity	0.6124	NPC470935
Remote Similarity	0.6124	NPC471032
Remote Similarity	0.612	NPC129603
Remote Similarity	0.6118	NPC26394
Remote Similarity	0.6114	NPC315913
Remote Similarity	0.6114	NPC81026
Remote Similarity	0.6114	NPC135349
Remote Similarity	0.6111	NPC86966
Remote Similarity	0.6108	NPC39064
Remote Similarity	0.6108	NPC246974
Remote Similarity	0.6108	NPC147247
Remote Similarity	0.6108	NPC53986
Remote Similarity	0.6108	NPC38664
Remote Similarity	0.6108	NPC47283
Remote Similarity	0.6108	NPC469977
Remote Similarity	0.6105	NPC312770
Remote Similarity	0.6105	NPC160607
Remote Similarity	0.6105	NPC228040
Remote Similarity	0.6105	NPC18189
Remote Similarity	0.6105	NPC262585
Remote Similarity	0.6105	NPC41473
Remote Similarity	0.6105	NPC204848
Remote Similarity	0.6105	NPC14600
Remote Similarity	0.6105	NPC20829
Remote Similarity	0.6105	NPC474902
Remote Similarity	0.6103	NPC472533
Remote Similarity	0.6101	NPC69539
Remote Similarity	0.6098	NPC261992
Remote Similarity	0.6098	NPC38761
Remote Similarity	0.6098	NPC76465
Remote Similarity	0.6098	NPC328267

Drug Structure

NPD3674 OpenBabel08211703112D 30 32 0 0 1 0 0 0 0 0999 V2000 7.3412 -5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0322 -4.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -3.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -4.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 -4.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -5.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 1.2024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 3 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 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 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 4.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 -4.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.2079 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 7 22 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 3 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 23 30 1 0 0 0 0 24 27 2 0 0 0 0 25 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002355
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	130281
ChEBI
CAS Number

Drug Properties

Molecular Weight	395.19
ALogP	-2.4362
MLogP	2.67
XLogP	1.924
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	113.6
RO5 Violation	0