NPASS drugs

Drug Information

Drug ID:	NPD1787
Drug Name:
Molecular Formula:	C15H23N3O4S
Canonical SMILES:	CCN1CCC[C@@H]1CN=C(c1cc(ccc1OC)S(=O)(=O)N)O
Standard InCHI:	InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m1/s1
Standard InCHIKey:	BGRJTUBHPOOWDU-LLVKDONJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1787

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	137
0.1-0.2	1443
0.2-0.3	8691
0.3-0.4	4399
0.4-0.5	9377
0.5-0.6	6490
0.6-0.7	348
0.7-0.8	5
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	0.7515	NPC208280
Intermediate Similarity	0.7103	NPC43275
Intermediate Similarity	0.707	NPC477838
Intermediate Similarity	0.707	NPC477837
Intermediate Similarity	0.7034	NPC5932
Remote Similarity	0.697	NPC206372
Remote Similarity	0.697	NPC203424
Remote Similarity	0.6839	NPC274732
Remote Similarity	0.681	NPC474649
Remote Similarity	0.681	NPC474652
Remote Similarity	0.679	NPC128237
Remote Similarity	0.679	NPC83790
Remote Similarity	0.6783	NPC166837
Remote Similarity	0.6776	NPC29477
Remote Similarity	0.675	NPC189724
Remote Similarity	0.675	NPC83289
Remote Similarity	0.675	NPC212850
Remote Similarity	0.6731	NPC471953
Remote Similarity	0.6711	NPC17388
Remote Similarity	0.6711	NPC289330
Remote Similarity	0.6711	NPC471308
Remote Similarity	0.6711	NPC53596
Remote Similarity	0.6711	NPC160120
Remote Similarity	0.6667	NPC324702
Remote Similarity	0.6667	NPC324081
Remote Similarity	0.6667	NPC86966
Remote Similarity	0.6628	NPC472923
Remote Similarity	0.6625	NPC193528
Remote Similarity	0.6624	NPC97870
Remote Similarity	0.6624	NPC307123
Remote Similarity	0.6624	NPC247018
Remote Similarity	0.6607	NPC256689
Remote Similarity	0.6607	NPC123011
Remote Similarity	0.6606	NPC245974
Remote Similarity	0.6601	NPC62101
Remote Similarity	0.6601	NPC95733
Remote Similarity	0.66	NPC263835
Remote Similarity	0.66	NPC41801
Remote Similarity	0.66	NPC112823
Remote Similarity	0.66	NPC321133
Remote Similarity	0.6599	NPC303370
Remote Similarity	0.659	NPC254700
Remote Similarity	0.6585	NPC247298
Remote Similarity	0.6581	NPC477839
Remote Similarity	0.6579	NPC471314
Remote Similarity	0.6579	NPC471315
Remote Similarity	0.6573	NPC309982
Remote Similarity	0.6564	NPC475698
Remote Similarity	0.6558	NPC136112
Remote Similarity	0.6558	NPC141739
Remote Similarity	0.6556	NPC83279
Remote Similarity	0.6554	NPC258992
Remote Similarity	0.6552	NPC227553
Remote Similarity	0.6545	NPC9373
Remote Similarity	0.6538	NPC469977
Remote Similarity	0.6536	NPC211218
Remote Similarity	0.651	NPC323948
Remote Similarity	0.6503	NPC186469
Remote Similarity	0.6503	NPC204546
Remote Similarity	0.6497	NPC470706
Remote Similarity	0.6491	NPC319320
Remote Similarity	0.6491	NPC287757
Remote Similarity	0.6486	NPC317254
Remote Similarity	0.6481	NPC476989
Remote Similarity	0.6474	NPC153990
Remote Similarity	0.6474	NPC251571
Remote Similarity	0.6474	NPC186898
Remote Similarity	0.6458	NPC97811
Remote Similarity	0.6458	NPC146530
Remote Similarity	0.6456	NPC114102
Remote Similarity	0.6446	NPC313414
Remote Similarity	0.6424	NPC256369
Remote Similarity	0.6424	NPC283760
Remote Similarity	0.6419	NPC118202
Remote Similarity	0.6415	NPC214869
Remote Similarity	0.6415	NPC118419
Remote Similarity	0.6415	NPC470392
Remote Similarity	0.641	NPC218323
Remote Similarity	0.641	NPC251466
Remote Similarity	0.641	NPC301713
Remote Similarity	0.6409	NPC283999
Remote Similarity	0.6403	NPC315921
Remote Similarity	0.64	NPC314725
Remote Similarity	0.64	NPC313375
Remote Similarity	0.6398	NPC11147
Remote Similarity	0.6398	NPC237227
Remote Similarity	0.6392	NPC195749
Remote Similarity	0.6392	NPC52029
Remote Similarity	0.6392	NPC35961
Remote Similarity	0.6387	NPC300955
Remote Similarity	0.6378	NPC329731
Remote Similarity	0.6375	NPC105541
Remote Similarity	0.6369	NPC99798
Remote Similarity	0.6369	NPC157740
Remote Similarity	0.6369	NPC191302
Remote Similarity	0.6358	NPC307682
Remote Similarity	0.6358	NPC313694
Remote Similarity	0.6358	NPC242159
Remote Similarity	0.6358	NPC131440
Remote Similarity	0.6358	NPC329980
Remote Similarity	0.6351	NPC26524
Remote Similarity	0.6346	NPC170583
Remote Similarity	0.6346	NPC207541
Remote Similarity	0.6346	NPC246133
Remote Similarity	0.6346	NPC182147
Remote Similarity	0.6346	NPC152186
Remote Similarity	0.6346	NPC320242
Remote Similarity	0.6346	NPC71105
Remote Similarity	0.6345	NPC153690
Remote Similarity	0.6345	NPC241549
Remote Similarity	0.634	NPC183262
Remote Similarity	0.6337	NPC326349
Remote Similarity	0.6337	NPC323336
Remote Similarity	0.6335	NPC477527
Remote Similarity	0.6331	NPC296858
Remote Similarity	0.6329	NPC471306
Remote Similarity	0.6329	NPC471321
Remote Similarity	0.6329	NPC147247
Remote Similarity	0.6329	NPC246974
Remote Similarity	0.6329	NPC155838
Remote Similarity	0.6327	NPC21890
Remote Similarity	0.6325	NPC474553
Remote Similarity	0.6319	NPC231705
Remote Similarity	0.6319	NPC254610
Remote Similarity	0.6312	NPC130595
Remote Similarity	0.6312	NPC328793
Remote Similarity	0.6312	NPC93882
Remote Similarity	0.631	NPC132771
Remote Similarity	0.6306	NPC156944
Remote Similarity	0.6303	NPC474128
Remote Similarity	0.6301	NPC258056
Remote Similarity	0.6299	NPC211992
Remote Similarity	0.6298	NPC228040
Remote Similarity	0.6296	NPC470471
Remote Similarity	0.6294	NPC262166
Remote Similarity	0.6291	NPC38458
Remote Similarity	0.6291	NPC311737
Remote Similarity	0.629	NPC4910
Remote Similarity	0.6287	NPC16188
Remote Similarity	0.6286	NPC22014
Remote Similarity	0.628	NPC296898
Remote Similarity	0.6276	NPC233320
Remote Similarity	0.6276	NPC142297
Remote Similarity	0.6273	NPC313737
Remote Similarity	0.6273	NPC285078
Remote Similarity	0.6273	NPC6854
Remote Similarity	0.6272	NPC473491
Remote Similarity	0.6266	NPC291449
Remote Similarity	0.6266	NPC41331
Remote Similarity	0.6265	NPC266741
Remote Similarity	0.6264	NPC475421
Remote Similarity	0.6259	NPC474149
Remote Similarity	0.6257	NPC47672
Remote Similarity	0.625	NPC255550
Remote Similarity	0.625	NPC308885
Remote Similarity	0.625	NPC42383
Remote Similarity	0.625	NPC476570
Remote Similarity	0.6235	NPC218530
Remote Similarity	0.6235	NPC473463
Remote Similarity	0.6229	NPC195766
Remote Similarity	0.6229	NPC206736
Remote Similarity	0.6228	NPC81026
Remote Similarity	0.6225	NPC82963
Remote Similarity	0.6224	NPC178902
Remote Similarity	0.6222	NPC474881
Remote Similarity	0.6221	NPC244509
Remote Similarity	0.6221	NPC476268
Remote Similarity	0.622	NPC312770
Remote Similarity	0.622	NPC160607
Remote Similarity	0.622	NPC470470
Remote Similarity	0.622	NPC41473
Remote Similarity	0.622	NPC14600
Remote Similarity	0.622	NPC204848
Remote Similarity	0.6215	NPC94292
Remote Similarity	0.6211	NPC166624
Remote Similarity	0.6201	NPC196091
Remote Similarity	0.6199	NPC469540
Remote Similarity	0.6199	NPC258222
Remote Similarity	0.6199	NPC56685
Remote Similarity	0.6199	NPC469539
Remote Similarity	0.6197	NPC289381
Remote Similarity	0.6197	NPC155847
Remote Similarity	0.6196	NPC475828
Remote Similarity	0.6196	NPC264956
Remote Similarity	0.6196	NPC138365
Remote Similarity	0.6194	NPC474862
Remote Similarity	0.6183	NPC299806
Remote Similarity	0.6182	NPC299583
Remote Similarity	0.618	NPC473502
Remote Similarity	0.6178	NPC184933
Remote Similarity	0.6178	NPC59827
Remote Similarity	0.6176	NPC476151
Remote Similarity	0.6173	NPC169766
Remote Similarity	0.6171	NPC160931
Remote Similarity	0.6171	NPC37205
Remote Similarity	0.6168	NPC222039
Remote Similarity	0.6168	NPC100478
Remote Similarity	0.6164	NPC194034
Remote Similarity	0.6162	NPC167763
Remote Similarity	0.6162	NPC470112

Drug Structure

NPD1787 OpenBabel08211701082D 26 27 0 0 1 0 0 0 0 0999 V2000 5.5366 5.6939 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 4.5856 5.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 3.0055 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 5.0468 3.6636 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 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 2 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 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 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 4.3776 4.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 11 10 1 6 0 0 0 11 18 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 3 0 0 0 15 19 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 21 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000310
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	643497
ChEBI
CAS Number

Drug Properties

Molecular Weight	341.14
ALogP	-1.5314
MLogP	2.23
XLogP	0.7
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	113.6
RO5 Violation	0