NPASS drugs

Drug Information

Drug ID:	NPD8006
Drug Name:
Molecular Formula:	C36H40N4O5
Canonical SMILES:	COC(=O)C1=C(C)NC(=C([C@H]1c1ccc(cc1)N(=O)=O)C(=NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)O)C
Standard InCHI:	InChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,33,38H,10,19-24H2,1-3H3,(H,37,41)/t33-/m1/s1
Standard InCHIKey:	FIIXCJGBCCCOQQ-MGBGTMOVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8006

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	168
0.1-0.2	839
0.2-0.3	2908
0.3-0.4	9382
0.4-0.5	13767
0.5-0.6	3488
0.6-0.7	333
0.7-0.8	3
0.8-0.85	2
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	0.8084	NPC63370
Intermediate Similarity	0.8084	NPC36836
Intermediate Similarity	0.7697	NPC190945
Intermediate Similarity	0.7043	NPC99043
Intermediate Similarity	0.7043	NPC218594
Remote Similarity	0.6983	NPC36495
Remote Similarity	0.6983	NPC193410
Remote Similarity	0.6973	NPC329338
Remote Similarity	0.6973	NPC469726
Remote Similarity	0.6944	NPC248117
Remote Similarity	0.6927	NPC123241
Remote Similarity	0.6927	NPC61013
Remote Similarity	0.6919	NPC181138
Remote Similarity	0.6919	NPC276993
Remote Similarity	0.6919	NPC293255
Remote Similarity	0.6919	NPC298851
Remote Similarity	0.6919	NPC210415
Remote Similarity	0.6919	NPC21752
Remote Similarity	0.6895	NPC97584
Remote Similarity	0.6862	NPC6974
Remote Similarity	0.6848	NPC224970
Remote Similarity	0.6848	NPC167724
Remote Similarity	0.6848	NPC223595
Remote Similarity	0.6845	NPC203202
Remote Similarity	0.6845	NPC264482
Remote Similarity	0.6813	NPC293458
Remote Similarity	0.6809	NPC186669
Remote Similarity	0.6796	NPC263709
Remote Similarity	0.6796	NPC97380
Remote Similarity	0.6796	NPC148468
Remote Similarity	0.6796	NPC243673
Remote Similarity	0.6796	NPC310403
Remote Similarity	0.6796	NPC63210
Remote Similarity	0.6776	NPC189116
Remote Similarity	0.6768	NPC474926
Remote Similarity	0.674	NPC211525
Remote Similarity	0.674	NPC153694
Remote Similarity	0.6739	NPC470069
Remote Similarity	0.6739	NPC52059
Remote Similarity	0.6718	NPC313293
Remote Similarity	0.6703	NPC278887
Remote Similarity	0.6667	NPC254798
Remote Similarity	0.663	NPC161827
Remote Similarity	0.663	NPC473297
Remote Similarity	0.663	NPC472121
Remote Similarity	0.6615	NPC475962
Remote Similarity	0.661	NPC478039
Remote Similarity	0.6591	NPC282578
Remote Similarity	0.658	NPC470317
Remote Similarity	0.658	NPC159963
Remote Similarity	0.6576	NPC474058
Remote Similarity	0.6554	NPC472242
Remote Similarity	0.6546	NPC471742
Remote Similarity	0.6541	NPC282339
Remote Similarity	0.6541	NPC99632
Remote Similarity	0.6531	NPC14994
Remote Similarity	0.6513	NPC469460
Remote Similarity	0.6492	NPC471743
Remote Similarity	0.6465	NPC5630
Remote Similarity	0.6458	NPC14849
Remote Similarity	0.6452	NPC253667
Remote Similarity	0.6452	NPC35510
Remote Similarity	0.6448	NPC114808
Remote Similarity	0.6437	NPC287358
Remote Similarity	0.6437	NPC77992
Remote Similarity	0.6432	NPC203628
Remote Similarity	0.6432	NPC25401
Remote Similarity	0.6425	NPC147298
Remote Similarity	0.6425	NPC131450
Remote Similarity	0.6425	NPC182057
Remote Similarity	0.6418	NPC476256
Remote Similarity	0.6418	NPC259791
Remote Similarity	0.6418	NPC476257
Remote Similarity	0.6418	NPC476212
Remote Similarity	0.6418	NPC476206
Remote Similarity	0.6418	NPC476207
Remote Similarity	0.6418	NPC220151
Remote Similarity	0.6418	NPC476205
Remote Similarity	0.6418	NPC19692
Remote Similarity	0.6418	NPC476129
Remote Similarity	0.6414	NPC316405
Remote Similarity	0.6413	NPC469536
Remote Similarity	0.6409	NPC473329
Remote Similarity	0.6402	NPC473484
Remote Similarity	0.6395	NPC313663
Remote Similarity	0.639	NPC472329
Remote Similarity	0.639	NPC472330
Remote Similarity	0.6386	NPC303214
Remote Similarity	0.6386	NPC476218
Remote Similarity	0.6386	NPC108804
Remote Similarity	0.6384	NPC472241
Remote Similarity	0.6379	NPC329982
Remote Similarity	0.6378	NPC104345
Remote Similarity	0.6364	NPC472243
Remote Similarity	0.6354	NPC248862
Remote Similarity	0.6354	NPC328611
Remote Similarity	0.6335	NPC318183
Remote Similarity	0.6333	NPC284102
Remote Similarity	0.633	NPC473667
Remote Similarity	0.6328	NPC316202
Remote Similarity	0.6316	NPC474905
Remote Similarity	0.6316	NPC280807
Remote Similarity	0.6316	NPC472245
Remote Similarity	0.6316	NPC314431
Remote Similarity	0.6313	NPC314186
Remote Similarity	0.6311	NPC232600
Remote Similarity	0.6311	NPC469732
Remote Similarity	0.631	NPC225319
Remote Similarity	0.6308	NPC286994
Remote Similarity	0.6307	NPC319645
Remote Similarity	0.6307	NPC153007
Remote Similarity	0.6305	NPC245916
Remote Similarity	0.6298	NPC87714
Remote Similarity	0.6284	NPC154602
Remote Similarity	0.6284	NPC243756
Remote Similarity	0.6283	NPC476749
Remote Similarity	0.628	NPC1464
Remote Similarity	0.6279	NPC316746
Remote Similarity	0.6277	NPC289776
Remote Similarity	0.6277	NPC133470
Remote Similarity	0.6277	NPC191863
Remote Similarity	0.6269	NPC475097
Remote Similarity	0.6269	NPC276430
Remote Similarity	0.6264	NPC474473
Remote Similarity	0.6263	NPC52262
Remote Similarity	0.6262	NPC312870
Remote Similarity	0.6262	NPC199851
Remote Similarity	0.6262	NPC294909
Remote Similarity	0.6262	NPC254240
Remote Similarity	0.6262	NPC128265
Remote Similarity	0.6261	NPC469734
Remote Similarity	0.6257	NPC473922
Remote Similarity	0.6257	NPC150863
Remote Similarity	0.6257	NPC101372
Remote Similarity	0.6257	NPC314287
Remote Similarity	0.6256	NPC474121
Remote Similarity	0.6244	NPC265642
Remote Similarity	0.6244	NPC138615
Remote Similarity	0.6244	NPC132874
Remote Similarity	0.6244	NPC218733
Remote Similarity	0.6237	NPC477157
Remote Similarity	0.6237	NPC84317
Remote Similarity	0.6237	NPC477156
Remote Similarity	0.6235	NPC314278
Remote Similarity	0.6231	NPC291759
Remote Similarity	0.623	NPC318086
Remote Similarity	0.6223	NPC477158
Remote Similarity	0.6223	NPC27904
Remote Similarity	0.6221	NPC223590
Remote Similarity	0.622	NPC329833
Remote Similarity	0.6219	NPC314333
Remote Similarity	0.6219	NPC471196
Remote Similarity	0.6219	NPC329858
Remote Similarity	0.6219	NPC471195
Remote Similarity	0.6218	NPC307640
Remote Similarity	0.6218	NPC477976
Remote Similarity	0.6214	NPC241024
Remote Similarity	0.6211	NPC151171
Remote Similarity	0.621	NPC106593
Remote Similarity	0.6207	NPC203972
Remote Similarity	0.6204	NPC473837
Remote Similarity	0.6202	NPC474077
Remote Similarity	0.6199	NPC199738
Remote Similarity	0.6199	NPC210950
Remote Similarity	0.6195	NPC232130
Remote Similarity	0.6193	NPC140311
Remote Similarity	0.619	NPC469741
Remote Similarity	0.619	NPC472117
Remote Similarity	0.619	NPC160493
Remote Similarity	0.619	NPC476231
Remote Similarity	0.6185	NPC314473
Remote Similarity	0.6181	NPC307396
Remote Similarity	0.6181	NPC133591
Remote Similarity	0.6181	NPC472209
Remote Similarity	0.6176	NPC470343
Remote Similarity	0.6176	NPC472244
Remote Similarity	0.6176	NPC4974
Remote Similarity	0.6175	NPC237649
Remote Similarity	0.6175	NPC300596
Remote Similarity	0.6172	NPC476115
Remote Similarity	0.617	NPC154478
Remote Similarity	0.6169	NPC63199
Remote Similarity	0.6169	NPC196251
Remote Similarity	0.6169	NPC102338
Remote Similarity	0.6169	NPC111602
Remote Similarity	0.6166	NPC126676
Remote Similarity	0.6166	NPC292265
Remote Similarity	0.6166	NPC469671
Remote Similarity	0.6165	NPC102008
Remote Similarity	0.6163	NPC81092
Remote Similarity	0.6163	NPC103605
Remote Similarity	0.6163	NPC111428
Remote Similarity	0.6162	NPC469831
Remote Similarity	0.6161	NPC477065
Remote Similarity	0.6158	NPC159722
Remote Similarity	0.6158	NPC55493
Remote Similarity	0.6149	NPC53044
Remote Similarity	0.6146	NPC469462
Remote Similarity	0.614	NPC471741
Remote Similarity	0.614	NPC301501

Drug Structure

NPD8006 OpenBabel08211712032D 47 51 0 0 1 0 0 0 0 0999 V2000 2.5481 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7180 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2661 -5.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2277 -2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2277 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7565 -4.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2854 -5.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2469 -2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2469 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2661 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -4.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 -3.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7565 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2854 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8494 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 0.9808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 2.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -2.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 1.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 45 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 28 2 0 0 0 0 12 28 1 0 0 0 0 13 29 2 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 27 2 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 30 2 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 23 39 1 0 0 0 0 24 39 1 0 0 0 0 25 31 2 0 0 0 0 25 38 1 0 0 0 0 26 32 2 0 0 0 0 26 38 1 0 0 0 0 28 36 1 0 0 0 0 29 36 1 0 0 0 0 30 40 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 27 1 1 0 0 0 34 37 2 3 0 0 0 34 41 1 0 0 0 0 35 42 2 0 0 0 0 35 45 1 0 0 0 0 38 46 1 0 0 0 0 40 43 2 0 0 0 0 40 44 2 0 0 0 0 41 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003939
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311437
ChEBI
CAS Number

Drug Properties

Molecular Weight	608.30
ALogP	0.4539
MLogP	4.43
XLogP	11.8
HDA	6
HBD	2
Rotatable Bonds	16
TPSA	117.3
RO5 Violation	2