NPASS drugs

Drug Information

Drug ID:	NPD6369
Drug Name:
Molecular Formula:	C25H34N6O6S
Canonical SMILES:	OC(=NC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)c1cc2n(n1)CCCN(C2=O)CCC1CCNCC1
Standard InCHI:	InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)/t21-/m0/s1
Standard InCHIKey:	YLFFZEQHDMFOEC-NRFANRHFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6369

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	303
0.1-0.2	2860
0.2-0.3	10261
0.3-0.4	12766
0.4-0.5	2256
0.5-0.6	2254
0.6-0.7	190
0.7-0.8	0
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
Remote Similarity	0.6709	NPC478141
Remote Similarity	0.665	NPC189116
Remote Similarity	0.6607	NPC471944
Remote Similarity	0.6533	NPC98864
Remote Similarity	0.6498	NPC311282
Remote Similarity	0.6476	NPC143325
Remote Similarity	0.6444	NPC293917
Remote Similarity	0.6429	NPC141454
Remote Similarity	0.6423	NPC178664
Remote Similarity	0.64	NPC248782
Remote Similarity	0.6383	NPC177996
Remote Similarity	0.6383	NPC147983
Remote Similarity	0.636	NPC57398
Remote Similarity	0.6352	NPC477516
Remote Similarity	0.634	NPC477979
Remote Similarity	0.6332	NPC165599
Remote Similarity	0.632	NPC244741
Remote Similarity	0.632	NPC270918
Remote Similarity	0.6303	NPC313804
Remote Similarity	0.6303	NPC315804
Remote Similarity	0.6301	NPC207851
Remote Similarity	0.6298	NPC471741
Remote Similarity	0.6296	NPC14849
Remote Similarity	0.6287	NPC312645
Remote Similarity	0.6281	NPC319232
Remote Similarity	0.6281	NPC24370
Remote Similarity	0.6274	NPC41717
Remote Similarity	0.6273	NPC133003
Remote Similarity	0.6266	NPC229893
Remote Similarity	0.6262	NPC273532
Remote Similarity	0.6255	NPC476491
Remote Similarity	0.625	NPC471155
Remote Similarity	0.625	NPC472538
Remote Similarity	0.625	NPC470786
Remote Similarity	0.6245	NPC322064
Remote Similarity	0.6244	NPC94752
Remote Similarity	0.6235	NPC316110
Remote Similarity	0.6235	NPC313587
Remote Similarity	0.6235	NPC315893
Remote Similarity	0.6234	NPC473239
Remote Similarity	0.6229	NPC89508
Remote Similarity	0.6228	NPC192674
Remote Similarity	0.6228	NPC103361
Remote Similarity	0.6227	NPC470003
Remote Similarity	0.6226	NPC474383
Remote Similarity	0.6223	NPC270241
Remote Similarity	0.6222	NPC81802
Remote Similarity	0.6222	NPC472210
Remote Similarity	0.6222	NPC472295
Remote Similarity	0.6222	NPC269886
Remote Similarity	0.6222	NPC247735
Remote Similarity	0.6216	NPC278434
Remote Similarity	0.6208	NPC272174
Remote Similarity	0.6207	NPC225400
Remote Similarity	0.6204	NPC328611
Remote Similarity	0.6204	NPC248862
Remote Similarity	0.6198	NPC64216
Remote Similarity	0.6194	NPC284888
Remote Similarity	0.6193	NPC131450
Remote Similarity	0.6193	NPC147298
Remote Similarity	0.6193	NPC182057
Remote Similarity	0.6192	NPC281049
Remote Similarity	0.6192	NPC248601
Remote Similarity	0.6188	NPC213629
Remote Similarity	0.6183	NPC474896
Remote Similarity	0.6182	NPC243058
Remote Similarity	0.6176	NPC469928
Remote Similarity	0.6175	NPC476419
Remote Similarity	0.6167	NPC245916
Remote Similarity	0.6161	NPC329858
Remote Similarity	0.6161	NPC314333
Remote Similarity	0.6161	NPC322644
Remote Similarity	0.6157	NPC31097
Remote Similarity	0.6154	NPC203635
Remote Similarity	0.615	NPC45850
Remote Similarity	0.6148	NPC214142
Remote Similarity	0.6148	NPC153400
Remote Similarity	0.6144	NPC82370
Remote Similarity	0.614	NPC78767
Remote Similarity	0.614	NPC473814
Remote Similarity	0.6137	NPC471191
Remote Similarity	0.6136	NPC113626
Remote Similarity	0.6129	NPC323752
Remote Similarity	0.6129	NPC469938
Remote Similarity	0.6128	NPC472070
Remote Similarity	0.6123	NPC93390
Remote Similarity	0.6122	NPC304307
Remote Similarity	0.6122	NPC261251
Remote Similarity	0.6122	NPC124920
Remote Similarity	0.6122	NPC34580
Remote Similarity	0.6122	NPC118559
Remote Similarity	0.6121	NPC476098
Remote Similarity	0.6119	NPC256268
Remote Similarity	0.6119	NPC219336
Remote Similarity	0.6118	NPC75726
Remote Similarity	0.6118	NPC110602
Remote Similarity	0.6118	NPC31385
Remote Similarity	0.6114	NPC472284
Remote Similarity	0.6114	NPC474916
Remote Similarity	0.6114	NPC171317
Remote Similarity	0.6111	NPC316403
Remote Similarity	0.6111	NPC53344
Remote Similarity	0.6109	NPC330009
Remote Similarity	0.6099	NPC90415
Remote Similarity	0.6098	NPC33949
Remote Similarity	0.6098	NPC259678
Remote Similarity	0.6098	NPC100547
Remote Similarity	0.6096	NPC79356
Remote Similarity	0.6096	NPC102592
Remote Similarity	0.6094	NPC473376
Remote Similarity	0.6094	NPC472259
Remote Similarity	0.6091	NPC91179
Remote Similarity	0.6091	NPC220851
Remote Similarity	0.6085	NPC266249
Remote Similarity	0.6083	NPC472285
Remote Similarity	0.6081	NPC228835
Remote Similarity	0.608	NPC477549
Remote Similarity	0.6073	NPC322135
Remote Similarity	0.6073	NPC15573
Remote Similarity	0.6073	NPC183662
Remote Similarity	0.6073	NPC223409
Remote Similarity	0.6073	NPC28848
Remote Similarity	0.6073	NPC217372
Remote Similarity	0.6073	NPC14325
Remote Similarity	0.6073	NPC219848
Remote Similarity	0.6073	NPC95240
Remote Similarity	0.6071	NPC477586
Remote Similarity	0.6071	NPC477588
Remote Similarity	0.6071	NPC477585
Remote Similarity	0.6071	NPC477590
Remote Similarity	0.6068	NPC254798
Remote Similarity	0.6063	NPC316224
Remote Similarity	0.6062	NPC473763
Remote Similarity	0.6062	NPC129909
Remote Similarity	0.6062	NPC117244
Remote Similarity	0.6057	NPC186351
Remote Similarity	0.6054	NPC241025
Remote Similarity	0.6053	NPC135950
Remote Similarity	0.6053	NPC202812
Remote Similarity	0.605	NPC118940
Remote Similarity	0.605	NPC6865
Remote Similarity	0.605	NPC471193
Remote Similarity	0.605	NPC75634
Remote Similarity	0.605	NPC471194
Remote Similarity	0.605	NPC153980
Remote Similarity	0.6049	NPC311658
Remote Similarity	0.6048	NPC474877
Remote Similarity	0.6048	NPC14288
Remote Similarity	0.6048	NPC33229
Remote Similarity	0.6044	NPC221873
Remote Similarity	0.6037	NPC302647
Remote Similarity	0.6036	NPC470205
Remote Similarity	0.6034	NPC123839
Remote Similarity	0.6032	NPC194740
Remote Similarity	0.6032	NPC311906
Remote Similarity	0.6026	NPC472116
Remote Similarity	0.6026	NPC132539
Remote Similarity	0.6026	NPC472293
Remote Similarity	0.6025	NPC317752
Remote Similarity	0.6024	NPC321592
Remote Similarity	0.6024	NPC54803
Remote Similarity	0.6024	NPC475196
Remote Similarity	0.6018	NPC83111
Remote Similarity	0.6018	NPC324091
Remote Similarity	0.6017	NPC474767
Remote Similarity	0.6017	NPC241024
Remote Similarity	0.6017	NPC471197
Remote Similarity	0.6009	NPC472069
Remote Similarity	0.6009	NPC476414
Remote Similarity	0.6009	NPC472062
Remote Similarity	0.6009	NPC472063
Remote Similarity	0.6009	NPC471742
Remote Similarity	0.6008	NPC470729
Remote Similarity	0.6008	NPC72956
Remote Similarity	0.6008	NPC475816
Remote Similarity	0.6008	NPC477176
Remote Similarity	0.6008	NPC326363
Remote Similarity	0.6008	NPC478030
Remote Similarity	0.6	NPC478157
Remote Similarity	0.6	NPC323198
Remote Similarity	0.6	NPC472542
Remote Similarity	0.6	NPC472287
Remote Similarity	0.6	NPC472541
Remote Similarity	0.6	NPC233380
Remote Similarity	0.6	NPC17059
Remote Similarity	0.6	NPC472286
Remote Similarity	0.6	NPC74153
Remote Similarity	0.6	NPC234987
Remote Similarity	0.6	NPC471130
Remote Similarity	0.6	NPC312860
Remote Similarity	0.5992	NPC478158
Remote Similarity	0.5992	NPC28945
Remote Similarity	0.5992	NPC471198
Remote Similarity	0.5992	NPC184225
Remote Similarity	0.5991	NPC27296
Remote Similarity	0.5991	NPC138370
Remote Similarity	0.5985	NPC181081
Remote Similarity	0.5983	NPC318299
Remote Similarity	0.5982	NPC37268
Remote Similarity	0.5982	NPC476423

Drug Structure

NPD6369 OpenBabel08211709092D 42 45 0 0 1 0 0 0 0 0999 V2000 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3675 -5.9026 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 -0.8660 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6364 -7.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8946 -5.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2822 -6.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6252 -7.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8834 -5.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 -5.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -5.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9169 -5.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -2.7026 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2711 -6.2306 0.0000 C 0 0 0 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 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7024 -3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -4.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2487 -6.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 -3.5116 0.0000 N 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 6.9281 -5.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8364 -4.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3664 -3.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -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 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2376 -6.6778 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 4.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 17 2 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 19 2 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 26 1 0 0 0 0 11 26 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 27 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 16 1 1 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 27 2 3 0 0 0 23 32 1 0 0 0 0 24 30 1 0 0 0 0 24 33 2 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 39 1 0 0 0 0 28 31 1 0 0 0 0 29 38 1 0 0 0 0 29 40 1 0 0 0 0 32 41 1 0 0 0 0 35 42 1 0 0 0 0 36 38 2 0 0 0 0 37 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003946
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	153986
ChEBI
CAS Number

Drug Properties

Molecular Weight	546.23
ALogP	-3.4277
MLogP	2.78
XLogP	1.524
HDA	12
HBD	4
Rotatable Bonds	13
TPSA	174.6
RO5 Violation	1