NPASS drugs

Drug Information

Drug ID:	NPD8002
Drug Name:
Molecular Formula:	C36H39N3O6
Canonical SMILES:	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C
Standard InCHI:	InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1
Standard InCHIKey:	SVJMLYUFVDMUHP-XIFFEERXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8002

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	181
0.1-0.2	865
0.2-0.3	2927
0.3-0.4	9220
0.4-0.5	14413
0.5-0.6	3020
0.6-0.7	246
0.7-0.8	15
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
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
High Similarity	0.9032	NPC36836
High Similarity	0.9032	NPC63370
Intermediate Similarity	0.8153	NPC190945
Intermediate Similarity	0.7167	NPC186669
Intermediate Similarity	0.7151	NPC329338
Intermediate Similarity	0.7151	NPC469726
Intermediate Similarity	0.7127	NPC6974
Intermediate Similarity	0.7111	NPC203202
Intermediate Similarity	0.7111	NPC264482
Intermediate Similarity	0.7069	NPC193410
Intermediate Similarity	0.7033	NPC99043
Intermediate Similarity	0.7033	NPC218594
Intermediate Similarity	0.7029	NPC248117
Intermediate Similarity	0.7022	NPC223595
Intermediate Similarity	0.7022	NPC224970
Intermediate Similarity	0.7022	NPC167724
Intermediate Similarity	0.7011	NPC123241
Intermediate Similarity	0.7011	NPC61013
Remote Similarity	0.6919	NPC159963
Remote Similarity	0.6893	NPC293458
Remote Similarity	0.6882	NPC97584
Remote Similarity	0.6864	NPC282578
Remote Similarity	0.6862	NPC14994
Remote Similarity	0.6798	NPC282339
Remote Similarity	0.6798	NPC99632
Remote Similarity	0.6789	NPC313293
Remote Similarity	0.6754	NPC25401
Remote Similarity	0.6742	NPC474058
Remote Similarity	0.6721	NPC298851
Remote Similarity	0.6721	NPC293255
Remote Similarity	0.6721	NPC181138
Remote Similarity	0.6721	NPC21752
Remote Similarity	0.6721	NPC210415
Remote Similarity	0.6721	NPC276993
Remote Similarity	0.6705	NPC161827
Remote Similarity	0.6685	NPC36495
Remote Similarity	0.6667	NPC473329
Remote Similarity	0.6649	NPC470317
Remote Similarity	0.663	NPC307640
Remote Similarity	0.661	NPC473297
Remote Similarity	0.6592	NPC263709
Remote Similarity	0.6592	NPC243673
Remote Similarity	0.6592	NPC97380
Remote Similarity	0.6592	NPC310403
Remote Similarity	0.6592	NPC148468
Remote Similarity	0.6592	NPC63210
Remote Similarity	0.659	NPC473541
Remote Similarity	0.6573	NPC469536
Remote Similarity	0.6568	NPC319645
Remote Similarity	0.6562	NPC316405
Remote Similarity	0.6556	NPC225319
Remote Similarity	0.655	NPC475128
Remote Similarity	0.6538	NPC52059
Remote Similarity	0.6538	NPC470069
Remote Similarity	0.6519	NPC176983
Remote Similarity	0.6467	NPC473484
Remote Similarity	0.6464	NPC201424
Remote Similarity	0.6446	NPC314473
Remote Similarity	0.6444	NPC211525
Remote Similarity	0.6444	NPC153694
Remote Similarity	0.6441	NPC243756
Remote Similarity	0.6437	NPC260194
Remote Similarity	0.6429	NPC223590
Remote Similarity	0.6429	NPC472121
Remote Similarity	0.6413	NPC214960
Remote Similarity	0.6413	NPC279527
Remote Similarity	0.6411	NPC473837
Remote Similarity	0.6406	NPC52262
Remote Similarity	0.6406	NPC469460
Remote Similarity	0.6406	NPC49184
Remote Similarity	0.6396	NPC19692
Remote Similarity	0.6396	NPC220151
Remote Similarity	0.6391	NPC173295
Remote Similarity	0.6389	NPC29285
Remote Similarity	0.6369	NPC313663
Remote Similarity	0.6369	NPC478076
Remote Similarity	0.6364	NPC96901
Remote Similarity	0.6364	NPC245916
Remote Similarity	0.6364	NPC94602
Remote Similarity	0.6359	NPC473298
Remote Similarity	0.6354	NPC471742
Remote Similarity	0.6349	NPC260075
Remote Similarity	0.634	NPC181928
Remote Similarity	0.6339	NPC286871
Remote Similarity	0.6337	NPC475223
Remote Similarity	0.6332	NPC162440
Remote Similarity	0.6328	NPC242000
Remote Similarity	0.6325	NPC122235
Remote Similarity	0.6325	NPC81092
Remote Similarity	0.6325	NPC103605
Remote Similarity	0.6322	NPC308197
Remote Similarity	0.6321	NPC472209
Remote Similarity	0.6316	NPC159722
Remote Similarity	0.6313	NPC223242
Remote Similarity	0.6313	NPC474121
Remote Similarity	0.6308	NPC477998
Remote Similarity	0.6305	NPC475448
Remote Similarity	0.6305	NPC246983
Remote Similarity	0.6304	NPC189116
Remote Similarity	0.628	NPC226794
Remote Similarity	0.6277	NPC214626
Remote Similarity	0.6277	NPC139085
Remote Similarity	0.6277	NPC251212
Remote Similarity	0.6276	NPC473008
Remote Similarity	0.6275	NPC329833
Remote Similarity	0.6275	NPC87714
Remote Similarity	0.6263	NPC476326
Remote Similarity	0.6257	NPC469915
Remote Similarity	0.6256	NPC139373
Remote Similarity	0.625	NPC475962
Remote Similarity	0.625	NPC469741
Remote Similarity	0.6244	NPC22476
Remote Similarity	0.6244	NPC203628
Remote Similarity	0.6243	NPC114808
Remote Similarity	0.6242	NPC472165
Remote Similarity	0.6238	NPC254240
Remote Similarity	0.6238	NPC312870
Remote Similarity	0.6238	NPC128265
Remote Similarity	0.6238	NPC294909
Remote Similarity	0.6238	NPC199851
Remote Similarity	0.6237	NPC278887
Remote Similarity	0.6233	NPC473667
Remote Similarity	0.6231	NPC198205
Remote Similarity	0.6231	NPC34717
Remote Similarity	0.6231	NPC21483
Remote Similarity	0.6223	NPC469671
Remote Similarity	0.6223	NPC126676
Remote Similarity	0.6222	NPC122106
Remote Similarity	0.6219	NPC311054
Remote Similarity	0.6219	NPC112752
Remote Similarity	0.6212	NPC55493
Remote Similarity	0.6211	NPC64340
Remote Similarity	0.6211	NPC471743
Remote Similarity	0.6198	NPC286994
Remote Similarity	0.6196	NPC309531
Remote Similarity	0.6196	NPC472102
Remote Similarity	0.6193	NPC5630
Remote Similarity	0.619	NPC285622
Remote Similarity	0.619	NPC476425
Remote Similarity	0.619	NPC177261
Remote Similarity	0.6183	NPC472106
Remote Similarity	0.6176	NPC1464
Remote Similarity	0.6175	NPC113946
Remote Similarity	0.6169	NPC198390
Remote Similarity	0.6169	NPC90967
Remote Similarity	0.6168	NPC239990
Remote Similarity	0.6168	NPC152850
Remote Similarity	0.6168	NPC140311
Remote Similarity	0.6168	NPC89923
Remote Similarity	0.6168	NPC105114
Remote Similarity	0.6168	NPC71933
Remote Similarity	0.6167	NPC475763
Remote Similarity	0.6167	NPC314223
Remote Similarity	0.6166	NPC288305
Remote Similarity	0.6165	NPC477161
Remote Similarity	0.6162	NPC472117
Remote Similarity	0.6158	NPC475097
Remote Similarity	0.6158	NPC116519
Remote Similarity	0.6154	NPC158854
Remote Similarity	0.615	NPC476129
Remote Similarity	0.615	NPC476207
Remote Similarity	0.615	NPC476205
Remote Similarity	0.615	NPC476257
Remote Similarity	0.615	NPC476206
Remote Similarity	0.615	NPC476212
Remote Similarity	0.615	NPC230313
Remote Similarity	0.615	NPC182131
Remote Similarity	0.615	NPC476256
Remote Similarity	0.615	NPC259791
Remote Similarity	0.6145	NPC474926
Remote Similarity	0.6143	NPC131977
Remote Similarity	0.6141	NPC469461
Remote Similarity	0.614	NPC474473
Remote Similarity	0.6136	NPC469537
Remote Similarity	0.6134	NPC477159
Remote Similarity	0.6127	NPC469732
Remote Similarity	0.6127	NPC176371
Remote Similarity	0.6127	NPC232600
Remote Similarity	0.6127	NPC136573
Remote Similarity	0.6124	NPC470579
Remote Similarity	0.612	NPC477156
Remote Similarity	0.612	NPC477157
Remote Similarity	0.6119	NPC303214
Remote Similarity	0.6119	NPC108804
Remote Similarity	0.6119	NPC476218
Remote Similarity	0.6117	NPC63047
Remote Similarity	0.6117	NPC475248
Remote Similarity	0.6116	NPC301501
Remote Similarity	0.6114	NPC22082
Remote Similarity	0.6114	NPC186284
Remote Similarity	0.6111	NPC318086
Remote Similarity	0.6111	NPC106593
Remote Similarity	0.6108	NPC90358
Remote Similarity	0.6108	NPC107828
Remote Similarity	0.6108	NPC73644
Remote Similarity	0.6108	NPC136453
Remote Similarity	0.6108	NPC477158
Remote Similarity	0.6105	NPC191310
Remote Similarity	0.6105	NPC473743
Remote Similarity	0.61	NPC471825

Drug Structure

NPD8002 OpenBabel08211712032D 46 50 0 0 1 0 0 0 0 0999 V2000 0.8490 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8649 4.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 6.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 3.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9041 6.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4335 6.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3943 3.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3943 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 6.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 3.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 4.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 4.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9041 4.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4335 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8490 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 4.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 -0.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 3.4314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -0.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 0.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -0.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -2.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 1.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -1.4706 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 44 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 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 28 1 0 0 0 0 15 29 2 0 0 0 0 16 29 1 0 0 0 0 17 30 2 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 38 1 0 0 0 0 21 38 1 0 0 0 0 22 38 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 25 37 1 0 0 0 0 26 32 2 0 0 0 0 26 37 1 0 0 0 0 28 36 1 0 0 0 0 29 36 1 0 0 0 0 30 39 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 6 0 0 0 34 40 2 0 0 0 0 34 44 1 0 0 0 0 35 41 2 0 0 0 0 35 45 1 0 0 0 0 37 46 1 0 0 0 0 39 42 2 0 0 0 0 39 43 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003951
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60602
ChEBI
CAS Number

Drug Properties

Molecular Weight	609.28
ALogP	0.6686
MLogP	4.43
XLogP	11.913
HDA	6
HBD	1
Rotatable Bonds	16
TPSA	111.01
RO5 Violation	2