NPASS drugs

Drug Information

Drug ID:	NPD7771
Drug Name:	SDZ-NKT-343
Molecular Formula:	C33H33N5O5
Canonical SMILES:	O=C([C@@H](N=C([C@@H]1CCCN1C(=Nc1ccccc1N(=O)=O)O)O)Cc1ccc2c(c1)cccc2)N(Cc1ccccc1)C
Standard InCHI:	InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41)/t28-,30-/m0/s1
Standard InCHIKey:	PCVSIMQAFWRUEC-JDXGNMNLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7771

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	235
0.1-0.2	1329
0.2-0.3	7966
0.3-0.4	14915
0.4-0.5	4443
0.5-0.6	1809
0.6-0.7	189
0.7-0.8	4
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	0.7371	NPC104345
Intermediate Similarity	0.7134	NPC255447
Intermediate Similarity	0.7012	NPC473322
Intermediate Similarity	0.7011	NPC254798
Remote Similarity	0.6995	NPC276430
Remote Similarity	0.6937	NPC200964
Remote Similarity	0.6909	NPC111428
Remote Similarity	0.6867	NPC200589
Remote Similarity	0.6736	NPC307396
Remote Similarity	0.6735	NPC473763
Remote Similarity	0.6735	NPC117244
Remote Similarity	0.6667	NPC154478
Remote Similarity	0.6648	NPC84317
Remote Similarity	0.6605	NPC470546
Remote Similarity	0.6595	NPC133470
Remote Similarity	0.6595	NPC191863
Remote Similarity	0.6595	NPC289776
Remote Similarity	0.659	NPC132636
Remote Similarity	0.6584	NPC315276
Remote Similarity	0.6584	NPC106118
Remote Similarity	0.6584	NPC14672
Remote Similarity	0.6584	NPC285926
Remote Similarity	0.6576	NPC473003
Remote Similarity	0.6567	NPC471199
Remote Similarity	0.6543	NPC470545
Remote Similarity	0.6541	NPC68650
Remote Similarity	0.6537	NPC295548
Remote Similarity	0.6519	NPC66936
Remote Similarity	0.6515	NPC471196
Remote Similarity	0.6515	NPC471195
Remote Similarity	0.6506	NPC6975
Remote Similarity	0.6494	NPC122553
Remote Similarity	0.6484	NPC473002
Remote Similarity	0.6481	NPC470544
Remote Similarity	0.6474	NPC355
Remote Similarity	0.6473	NPC225400
Remote Similarity	0.6467	NPC94167
Remote Similarity	0.6467	NPC172937
Remote Similarity	0.6448	NPC469903
Remote Similarity	0.6443	NPC91179
Remote Similarity	0.6442	NPC471155
Remote Similarity	0.6442	NPC470786
Remote Similarity	0.6442	NPC472538
Remote Similarity	0.6425	NPC473001
Remote Similarity	0.6411	NPC270241
Remote Similarity	0.6404	NPC209509
Remote Similarity	0.6402	NPC477715
Remote Similarity	0.6386	NPC202521
Remote Similarity	0.6384	NPC161069
Remote Similarity	0.6383	NPC189116
Remote Similarity	0.6381	NPC471561
Remote Similarity	0.6372	NPC477714
Remote Similarity	0.6369	NPC262077
Remote Similarity	0.6368	NPC469904
Remote Similarity	0.6355	NPC472540
Remote Similarity	0.6355	NPC470787
Remote Similarity	0.6355	NPC472539
Remote Similarity	0.6354	NPC242269
Remote Similarity	0.6337	NPC130309
Remote Similarity	0.6333	NPC16188
Remote Similarity	0.6331	NPC101719
Remote Similarity	0.6325	NPC476990
Remote Similarity	0.6324	NPC472541
Remote Similarity	0.6324	NPC472542
Remote Similarity	0.6322	NPC248283
Remote Similarity	0.6321	NPC471532
Remote Similarity	0.6316	NPC328649
Remote Similarity	0.6316	NPC471191
Remote Similarity	0.631	NPC175726
Remote Similarity	0.631	NPC469902
Remote Similarity	0.631	NPC474082
Remote Similarity	0.631	NPC46427
Remote Similarity	0.6307	NPC92784
Remote Similarity	0.6307	NPC476133
Remote Similarity	0.6307	NPC470884
Remote Similarity	0.6307	NPC178662
Remote Similarity	0.6307	NPC98424
Remote Similarity	0.6303	NPC220698
Remote Similarity	0.6298	NPC324445
Remote Similarity	0.6291	NPC6865
Remote Similarity	0.6291	NPC153980
Remote Similarity	0.6284	NPC233702
Remote Similarity	0.6281	NPC94752
Remote Similarity	0.6281	NPC478077
Remote Similarity	0.628	NPC239357
Remote Similarity	0.6279	NPC300315
Remote Similarity	0.6276	NPC39822
Remote Similarity	0.6272	NPC222466
Remote Similarity	0.6268	NPC473376
Remote Similarity	0.6258	NPC33742
Remote Similarity	0.6257	NPC222029
Remote Similarity	0.6257	NPC476978
Remote Similarity	0.625	NPC122590
Remote Similarity	0.625	NPC252878
Remote Similarity	0.6244	NPC72956
Remote Similarity	0.6243	NPC138775
Remote Similarity	0.6233	NPC478157
Remote Similarity	0.623	NPC300631
Remote Similarity	0.6224	NPC474041
Remote Similarity	0.6222	NPC5620
Remote Similarity	0.6215	NPC471194
Remote Similarity	0.6215	NPC75634
Remote Similarity	0.6215	NPC471193
Remote Similarity	0.6211	NPC138293
Remote Similarity	0.6211	NPC328270
Remote Similarity	0.6211	NPC113056
Remote Similarity	0.6209	NPC54420
Remote Similarity	0.6207	NPC207428
Remote Similarity	0.6204	NPC471531
Remote Similarity	0.619	NPC71684
Remote Similarity	0.6181	NPC228835
Remote Similarity	0.6181	NPC165495
Remote Similarity	0.6175	NPC244425
Remote Similarity	0.6175	NPC15384
Remote Similarity	0.6171	NPC287401
Remote Similarity	0.6169	NPC17059
Remote Similarity	0.6167	NPC52748
Remote Similarity	0.6162	NPC202198
Remote Similarity	0.6158	NPC471265
Remote Similarity	0.6158	NPC471264
Remote Similarity	0.6154	NPC311658
Remote Similarity	0.6154	NPC469938
Remote Similarity	0.615	NPC478158
Remote Similarity	0.615	NPC162860
Remote Similarity	0.6147	NPC248601
Remote Similarity	0.6145	NPC263493
Remote Similarity	0.6145	NPC243162
Remote Similarity	0.6145	NPC269398
Remote Similarity	0.6139	NPC213629
Remote Similarity	0.6138	NPC276085
Remote Similarity	0.6129	NPC471192
Remote Similarity	0.6126	NPC223207
Remote Similarity	0.6124	NPC89489
Remote Similarity	0.6122	NPC475607
Remote Similarity	0.6117	NPC324850
Remote Similarity	0.6116	NPC191382
Remote Similarity	0.6116	NPC56109
Remote Similarity	0.6114	NPC63047
Remote Similarity	0.6114	NPC475248
Remote Similarity	0.6105	NPC225319
Remote Similarity	0.6105	NPC477937
Remote Similarity	0.6102	NPC300299
Remote Similarity	0.6098	NPC35850
Remote Similarity	0.6098	NPC276949
Remote Similarity	0.6094	NPC471771
Remote Similarity	0.6094	NPC471130
Remote Similarity	0.6094	NPC290755
Remote Similarity	0.6094	NPC304074
Remote Similarity	0.6091	NPC474081
Remote Similarity	0.6089	NPC83214
Remote Similarity	0.6087	NPC2501
Remote Similarity	0.6087	NPC129666
Remote Similarity	0.6087	NPC212799
Remote Similarity	0.6073	NPC476231
Remote Similarity	0.6071	NPC475594
Remote Similarity	0.6065	NPC75726
Remote Similarity	0.6065	NPC110602
Remote Similarity	0.6065	NPC31385
Remote Similarity	0.6064	NPC473297
Remote Similarity	0.6062	NPC141957
Remote Similarity	0.6061	NPC11126
Remote Similarity	0.6058	NPC171317
Remote Similarity	0.6056	NPC476989
Remote Similarity	0.6056	NPC207554
Remote Similarity	0.6053	NPC469901
Remote Similarity	0.6045	NPC141050
Remote Similarity	0.6041	NPC196243
Remote Similarity	0.6037	NPC54744
Remote Similarity	0.6033	NPC471821
Remote Similarity	0.6033	NPC240848
Remote Similarity	0.6033	NPC471820
Remote Similarity	0.6032	NPC63370
Remote Similarity	0.6032	NPC36836
Remote Similarity	0.6031	NPC473484
Remote Similarity	0.603	NPC286994
Remote Similarity	0.6023	NPC53044
Remote Similarity	0.6023	NPC473962
Remote Similarity	0.6023	NPC325479
Remote Similarity	0.6022	NPC470301
Remote Similarity	0.602	NPC475532
Remote Similarity	0.6019	NPC320968
Remote Similarity	0.6019	NPC471436
Remote Similarity	0.6018	NPC326363
Remote Similarity	0.6017	NPC472207
Remote Similarity	0.6011	NPC314114
Remote Similarity	0.6011	NPC295021
Remote Similarity	0.601	NPC14849
Remote Similarity	0.601	NPC473815
Remote Similarity	0.6	NPC243716
Remote Similarity	0.6	NPC283783
Remote Similarity	0.6	NPC184225
Remote Similarity	0.6	NPC314431
Remote Similarity	0.6	NPC281049
Remote Similarity	0.599	NPC471051
Remote Similarity	0.599	NPC88970
Remote Similarity	0.599	NPC194881
Remote Similarity	0.599	NPC165285
Remote Similarity	0.599	NPC471052
Remote Similarity	0.599	NPC477462
Remote Similarity	0.599	NPC471053

Drug Structure

NPD7771 OpenBabel08211712032D 45 49 0 0 1 0 0 0 0 0999 V2000 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8532 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 1.9052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 2.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 2.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 2.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 25 2 0 0 0 0 13 26 2 0 0 0 0 14 27 2 0 0 0 0 15 29 2 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 35 1 0 0 0 0 28 21 1 6 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 29 38 1 0 0 0 0 30 31 1 6 0 0 0 30 37 1 0 0 0 0 31 34 2 3 0 0 0 31 39 1 0 0 0 0 32 36 1 0 0 0 0 32 40 2 0 0 0 0 33 35 2 3 0 0 0 33 37 1 0 0 0 0 33 41 1 0 0 0 0 38 42 2 0 0 0 0 38 43 2 0 0 0 0 39 44 1 0 0 0 0 41 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001543
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	579.25
ALogP	-0.8331
MLogP	3.99
XLogP	10.951
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	131.87
RO5 Violation	2