NPASS drugs

Drug Information

Drug ID:	NPD8165
Drug Name:	AG-1284
Molecular Formula:	C39H52N2O5
Canonical SMILES:	OCCN(C(c1ccccc1)(C)C)C(=O)c1cc(C)ccc1CC(CCc1ccccc1C(=O)N(C1(CC)CCCC1)CCO)O
Standard InCHI:	InChI=1S/C39H52N2O5/c1-5-39(21-11-12-22-39)41(24-26-43)36(45)34-16-10-9-13-30(34)19-20-33(44)28-31-18-17-29(2)27-35(31)37(46)40(23-25-42)38(3,4)32-14-7-6-8-15-32/h6-10,13-18,27,33,42-44H,5,11-12,19-26,28H2,1-4H3
Standard InCHIKey:	MBNPLZRTGOAFGX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8165

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	122
0.1-0.2	770
0.2-0.3	1783
0.3-0.4	6208
0.4-0.5	13691
0.5-0.6	7627
0.6-0.7	662
0.7-0.8	27
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	0.7862	NPC73644
Intermediate Similarity	0.75	NPC475427
Intermediate Similarity	0.7417	NPC76785
Intermediate Similarity	0.7417	NPC475318
Intermediate Similarity	0.7417	NPC118099
Intermediate Similarity	0.7417	NPC49577
Intermediate Similarity	0.7417	NPC79465
Intermediate Similarity	0.7417	NPC476102
Intermediate Similarity	0.7417	NPC474787
Intermediate Similarity	0.7417	NPC151706
Intermediate Similarity	0.7417	NPC293377
Intermediate Similarity	0.7417	NPC90194
Intermediate Similarity	0.7417	NPC273907
Intermediate Similarity	0.7417	NPC9687
Intermediate Similarity	0.7417	NPC260045
Intermediate Similarity	0.7417	NPC474855
Intermediate Similarity	0.7417	NPC475598
Intermediate Similarity	0.7417	NPC474811
Intermediate Similarity	0.7279	NPC79698
Intermediate Similarity	0.7219	NPC473962
Intermediate Similarity	0.717	NPC246412
Intermediate Similarity	0.7133	NPC111428
Intermediate Similarity	0.7095	NPC285394
Intermediate Similarity	0.7059	NPC313663
Intermediate Similarity	0.7039	NPC126458
Intermediate Similarity	0.7039	NPC255447
Intermediate Similarity	0.7	NPC136453
Remote Similarity	0.6968	NPC473360
Remote Similarity	0.6954	NPC152850
Remote Similarity	0.6954	NPC239990
Remote Similarity	0.6954	NPC105114
Remote Similarity	0.6954	NPC256935
Remote Similarity	0.6954	NPC89923
Remote Similarity	0.6954	NPC71933
Remote Similarity	0.695	NPC265513
Remote Similarity	0.6932	NPC73555
Remote Similarity	0.6918	NPC318173
Remote Similarity	0.6908	NPC473322
Remote Similarity	0.6902	NPC36607
Remote Similarity	0.6871	NPC476645
Remote Similarity	0.6818	NPC157311
Remote Similarity	0.6806	NPC196673
Remote Similarity	0.6798	NPC99723
Remote Similarity	0.6792	NPC150712
Remote Similarity	0.6779	NPC472981
Remote Similarity	0.6774	NPC8761
Remote Similarity	0.6774	NPC44805
Remote Similarity	0.6774	NPC246913
Remote Similarity	0.6765	NPC476750
Remote Similarity	0.6759	NPC215419
Remote Similarity	0.6759	NPC33742
Remote Similarity	0.6755	NPC318067
Remote Similarity	0.6748	NPC470579
Remote Similarity	0.6735	NPC222968
Remote Similarity	0.6735	NPC80605
Remote Similarity	0.6735	NPC323440
Remote Similarity	0.671	NPC120251
Remote Similarity	0.6703	NPC477998
Remote Similarity	0.6689	NPC6975
Remote Similarity	0.6689	NPC46427
Remote Similarity	0.6689	NPC470546
Remote Similarity	0.6688	NPC40488
Remote Similarity	0.6667	NPC83409
Remote Similarity	0.6667	NPC476234
Remote Similarity	0.6667	NPC186128
Remote Similarity	0.6667	NPC476749
Remote Similarity	0.6667	NPC209509
Remote Similarity	0.6667	NPC185763
Remote Similarity	0.6646	NPC161069
Remote Similarity	0.6645	NPC328107
Remote Similarity	0.6645	NPC179224
Remote Similarity	0.6644	NPC202015
Remote Similarity	0.6623	NPC252878
Remote Similarity	0.6622	NPC470545
Remote Similarity	0.6621	NPC470253
Remote Similarity	0.662	NPC112903
Remote Similarity	0.662	NPC55529
Remote Similarity	0.6608	NPC315368
Remote Similarity	0.6606	NPC94602
Remote Similarity	0.6606	NPC212799
Remote Similarity	0.6605	NPC476978
Remote Similarity	0.6604	NPC478140
Remote Similarity	0.6601	NPC477248
Remote Similarity	0.6601	NPC477249
Remote Similarity	0.66	NPC200964
Remote Similarity	0.6599	NPC473573
Remote Similarity	0.6596	NPC471186
Remote Similarity	0.6587	NPC122590
Remote Similarity	0.6582	NPC266425
Remote Similarity	0.6582	NPC248283
Remote Similarity	0.6581	NPC213969
Remote Similarity	0.6581	NPC478162
Remote Similarity	0.6581	NPC115797
Remote Similarity	0.6581	NPC478165
Remote Similarity	0.6581	NPC51448
Remote Similarity	0.6581	NPC165726
Remote Similarity	0.6579	NPC175726
Remote Similarity	0.6579	NPC474082
Remote Similarity	0.6577	NPC472697
Remote Similarity	0.6577	NPC472698
Remote Similarity	0.6575	NPC471721
Remote Similarity	0.6575	NPC35850
Remote Similarity	0.6575	NPC276949
Remote Similarity	0.6564	NPC471680
Remote Similarity	0.6556	NPC202521
Remote Similarity	0.6554	NPC470544
Remote Similarity	0.6552	NPC292834
Remote Similarity	0.6538	NPC200589
Remote Similarity	0.6538	NPC69496
Remote Similarity	0.6536	NPC85511
Remote Similarity	0.6536	NPC472681
Remote Similarity	0.6531	NPC246904
Remote Similarity	0.6522	NPC239762
Remote Similarity	0.6522	NPC163392
Remote Similarity	0.6522	NPC153007
Remote Similarity	0.6522	NPC238412
Remote Similarity	0.6519	NPC287401
Remote Similarity	0.6517	NPC129624
Remote Similarity	0.6513	NPC317474
Remote Similarity	0.6513	NPC269923
Remote Similarity	0.6513	NPC169485
Remote Similarity	0.6513	NPC84281
Remote Similarity	0.6513	NPC291027
Remote Similarity	0.6513	NPC213126
Remote Similarity	0.6513	NPC167323
Remote Similarity	0.6507	NPC143768
Remote Similarity	0.6507	NPC93287
Remote Similarity	0.6503	NPC471516
Remote Similarity	0.65	NPC208725
Remote Similarity	0.65	NPC127741
Remote Similarity	0.6497	NPC130309
Remote Similarity	0.6494	NPC474847
Remote Similarity	0.649	NPC476990
Remote Similarity	0.649	NPC472680
Remote Similarity	0.649	NPC472679
Remote Similarity	0.6485	NPC138775
Remote Similarity	0.6485	NPC135121
Remote Similarity	0.6485	NPC16188
Remote Similarity	0.6479	NPC167336
Remote Similarity	0.6477	NPC469915
Remote Similarity	0.6474	NPC116057
Remote Similarity	0.6474	NPC469666
Remote Similarity	0.6463	NPC67377
Remote Similarity	0.6463	NPC5620
Remote Similarity	0.646	NPC316906
Remote Similarity	0.6457	NPC233650
Remote Similarity	0.6454	NPC247976
Remote Similarity	0.6452	NPC328997
Remote Similarity	0.6452	NPC294050
Remote Similarity	0.6446	NPC473541
Remote Similarity	0.6444	NPC475094
Remote Similarity	0.6443	NPC158157
Remote Similarity	0.6443	NPC239357
Remote Similarity	0.6441	NPC355
Remote Similarity	0.6438	NPC471188
Remote Similarity	0.6438	NPC218855
Remote Similarity	0.6438	NPC126516
Remote Similarity	0.6438	NPC471189
Remote Similarity	0.6434	NPC100767
Remote Similarity	0.6434	NPC94751
Remote Similarity	0.6434	NPC142326
Remote Similarity	0.6429	NPC222466
Remote Similarity	0.6429	NPC22746
Remote Similarity	0.6429	NPC470274
Remote Similarity	0.6429	NPC233702
Remote Similarity	0.6424	NPC297322
Remote Similarity	0.6424	NPC262077
Remote Similarity	0.642	NPC66490
Remote Similarity	0.642	NPC134858
Remote Similarity	0.6415	NPC245836
Remote Similarity	0.6415	NPC233910
Remote Similarity	0.641	NPC319766
Remote Similarity	0.6409	NPC11149
Remote Similarity	0.6407	NPC254798
Remote Similarity	0.6407	NPC2501
Remote Similarity	0.6406	NPC316164
Remote Similarity	0.6404	NPC307640
Remote Similarity	0.6402	NPC475128
Remote Similarity	0.64	NPC38964
Remote Similarity	0.64	NPC253738
Remote Similarity	0.6398	NPC23894
Remote Similarity	0.6398	NPC471264
Remote Similarity	0.6398	NPC471265
Remote Similarity	0.6387	NPC47667
Remote Similarity	0.6387	NPC101719
Remote Similarity	0.6384	NPC30171
Remote Similarity	0.638	NPC263493
Remote Similarity	0.638	NPC269398
Remote Similarity	0.638	NPC315051
Remote Similarity	0.6379	NPC472120
Remote Similarity	0.6379	NPC472117
Remote Similarity	0.6379	NPC472101
Remote Similarity	0.6369	NPC316553
Remote Similarity	0.6369	NPC81092
Remote Similarity	0.6369	NPC103605
Remote Similarity	0.6369	NPC155506
Remote Similarity	0.6369	NPC159767
Remote Similarity	0.6369	NPC136797
Remote Similarity	0.6369	NPC472413
Remote Similarity	0.6364	NPC476198

Drug Structure

NPD8165 OpenBabel08211713002D 49 52 0 0 1 0 0 0 0 0999 V2000 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 -2.5981 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 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 -6.0622 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 29 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 30 2 0 0 0 0 14 32 2 0 0 0 0 15 32 1 0 0 0 0 16 34 2 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 33 1 0 0 0 0 21 39 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 35 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 32 38 1 0 0 0 0 33 44 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 41 1 0 0 0 0 36 45 2 0 0 0 0 37 40 1 0 0 0 0 37 46 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013373
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	628.39
ALogP	-2.168
MLogP	4.98
XLogP	9.49
HDA	7
HBD	3
Rotatable Bonds	24
TPSA	101.31
RO5 Violation	2