NPASS drugs

Drug Information

Drug ID:	NPD8051
Drug Name:
Molecular Formula:	C37H39NO4
Canonical SMILES:	COc1ccccc1[C@@H](C(=O)N1C[C@@H]2[C@H](C1)C(CC[C@@]2(O)c1ccccc1OC)(c1ccccc1)c1ccccc1)C
Standard InCHI:	InChI=1S/C37H39NO4/c1-26(29-18-10-12-20-33(29)41-2)35(39)38-24-31-32(25-38)37(40,30-19-11-13-21-34(30)42-3)23-22-36(31,27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-21,26,31-32,40H,22-25H2,1-3H3/t26-,31-,32+,37+/m0/s1
Standard InCHIKey:	CCIWVEMVBWEMCY-RCFOMQFPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8051

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	188
0.1-0.2	969
0.2-0.3	2129
0.3-0.4	5861
0.4-0.5	7230
0.5-0.6	8581
0.6-0.7	5824
0.7-0.8	108
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	0.7955	NPC99723
Intermediate Similarity	0.7676	NPC308709
Intermediate Similarity	0.7541	NPC124626
Intermediate Similarity	0.7513	NPC469689
Intermediate Similarity	0.7513	NPC471031
Intermediate Similarity	0.7377	NPC206061
Intermediate Similarity	0.7371	NPC471396
Intermediate Similarity	0.7354	NPC281629
Intermediate Similarity	0.7317	NPC150712
Intermediate Similarity	0.7282	NPC79130
Intermediate Similarity	0.7273	NPC265335
Intermediate Similarity	0.7257	NPC221864
Intermediate Similarity	0.7256	NPC474610
Intermediate Similarity	0.725	NPC38964
Intermediate Similarity	0.724	NPC475654
Intermediate Similarity	0.7229	NPC76312
Intermediate Similarity	0.7229	NPC79372
Intermediate Similarity	0.7219	NPC283207
Intermediate Similarity	0.7216	NPC235143
Intermediate Similarity	0.7216	NPC271388
Intermediate Similarity	0.7216	NPC230956
Intermediate Similarity	0.7216	NPC205255
Intermediate Similarity	0.7216	NPC119649
Intermediate Similarity	0.7211	NPC470646
Intermediate Similarity	0.7208	NPC293347
Intermediate Similarity	0.7188	NPC283079
Intermediate Similarity	0.7178	NPC82056
Intermediate Similarity	0.7175	NPC80759
Intermediate Similarity	0.7175	NPC79402
Intermediate Similarity	0.7173	NPC24228
Intermediate Similarity	0.7161	NPC321133
Intermediate Similarity	0.716	NPC474599
Intermediate Similarity	0.7158	NPC222524
Intermediate Similarity	0.7143	NPC475597
Intermediate Similarity	0.7143	NPC473716
Intermediate Similarity	0.7143	NPC256935
Intermediate Similarity	0.7135	NPC328649
Intermediate Similarity	0.7135	NPC230276
Intermediate Similarity	0.7102	NPC79328
Intermediate Similarity	0.7091	NPC106606
Intermediate Similarity	0.7086	NPC123323
Intermediate Similarity	0.7085	NPC197125
Intermediate Similarity	0.7085	NPC14390
Intermediate Similarity	0.7083	NPC66909
Intermediate Similarity	0.7081	NPC40496
Intermediate Similarity	0.7081	NPC119068
Intermediate Similarity	0.7079	NPC254700
Intermediate Similarity	0.7079	NPC60186
Intermediate Similarity	0.7079	NPC469479
Intermediate Similarity	0.7076	NPC471473
Intermediate Similarity	0.7076	NPC471524
Intermediate Similarity	0.7076	NPC471523
Intermediate Similarity	0.7074	NPC477259
Intermediate Similarity	0.7074	NPC169387
Intermediate Similarity	0.7073	NPC473360
Intermediate Similarity	0.7063	NPC218323
Intermediate Similarity	0.7062	NPC469507
Intermediate Similarity	0.7059	NPC116007
Intermediate Similarity	0.7055	NPC313663
Intermediate Similarity	0.7055	NPC258073
Intermediate Similarity	0.7047	NPC293624
Intermediate Similarity	0.7045	NPC29647
Intermediate Similarity	0.7043	NPC298339
Intermediate Similarity	0.7043	NPC257269
Intermediate Similarity	0.7039	NPC233650
Intermediate Similarity	0.7037	NPC208890
Intermediate Similarity	0.7037	NPC120251
Intermediate Similarity	0.7033	NPC164608
Intermediate Similarity	0.7022	NPC475780
Intermediate Similarity	0.7021	NPC95426
Intermediate Similarity	0.7021	NPC302245
Intermediate Similarity	0.7021	NPC16357
Intermediate Similarity	0.7012	NPC325568
Intermediate Similarity	0.7012	NPC266425
Intermediate Similarity	0.7006	NPC216940
Intermediate Similarity	0.7006	NPC475482
Intermediate Similarity	0.7006	NPC22676
Intermediate Similarity	0.7006	NPC198621
Intermediate Similarity	0.7006	NPC98804
Intermediate Similarity	0.7005	NPC185639
Intermediate Similarity	0.7005	NPC328155
Intermediate Similarity	0.7005	NPC104196
Intermediate Similarity	0.7005	NPC90998
Intermediate Similarity	0.7005	NPC290582
Intermediate Similarity	0.7005	NPC181796
Intermediate Similarity	0.7005	NPC54654
Intermediate Similarity	0.7005	NPC49075
Intermediate Similarity	0.7005	NPC15414
Intermediate Similarity	0.7005	NPC290005
Intermediate Similarity	0.7005	NPC42663
Intermediate Similarity	0.7005	NPC222661
Intermediate Similarity	0.7005	NPC251735
Intermediate Similarity	0.7005	NPC279228
Intermediate Similarity	0.7005	NPC7715
Intermediate Similarity	0.7005	NPC8836
Intermediate Similarity	0.7005	NPC311973
Intermediate Similarity	0.7005	NPC223690
Intermediate Similarity	0.7005	NPC229373
Intermediate Similarity	0.7005	NPC239824
Intermediate Similarity	0.7005	NPC258657
Intermediate Similarity	0.7005	NPC285931
Intermediate Similarity	0.7005	NPC271013
Intermediate Similarity	0.7005	NPC217748
Intermediate Similarity	0.7005	NPC182052
Intermediate Similarity	0.7	NPC134858
Intermediate Similarity	0.7	NPC209377
Intermediate Similarity	0.7	NPC469505
Intermediate Similarity	0.7	NPC16188
Remote Similarity	0.6995	NPC279665
Remote Similarity	0.6994	NPC261271
Remote Similarity	0.6994	NPC475348
Remote Similarity	0.6989	NPC319320
Remote Similarity	0.6989	NPC287757
Remote Similarity	0.6988	NPC173569
Remote Similarity	0.6988	NPC477874
Remote Similarity	0.6984	NPC329790
Remote Similarity	0.6984	NPC65312
Remote Similarity	0.6984	NPC139783
Remote Similarity	0.6983	NPC90497
Remote Similarity	0.6983	NPC153631
Remote Similarity	0.6979	NPC471563
Remote Similarity	0.6978	NPC241055
Remote Similarity	0.6977	NPC476151
Remote Similarity	0.6973	NPC32064
Remote Similarity	0.6971	NPC26601
Remote Similarity	0.6971	NPC261659
Remote Similarity	0.697	NPC476500
Remote Similarity	0.6968	NPC167116
Remote Similarity	0.6968	NPC274716
Remote Similarity	0.6968	NPC254441
Remote Similarity	0.6964	NPC234548
Remote Similarity	0.6964	NPC248287
Remote Similarity	0.6963	NPC196231
Remote Similarity	0.6963	NPC226708
Remote Similarity	0.6961	NPC56887
Remote Similarity	0.6961	NPC317272
Remote Similarity	0.6961	NPC193853
Remote Similarity	0.6961	NPC42549
Remote Similarity	0.6961	NPC268503
Remote Similarity	0.6961	NPC250846
Remote Similarity	0.6961	NPC256012
Remote Similarity	0.6961	NPC240841
Remote Similarity	0.6961	NPC223077
Remote Similarity	0.6961	NPC195392
Remote Similarity	0.6959	NPC145304
Remote Similarity	0.6954	NPC478189
Remote Similarity	0.6954	NPC152233
Remote Similarity	0.6954	NPC253591
Remote Similarity	0.6952	NPC305847
Remote Similarity	0.6952	NPC115906
Remote Similarity	0.6952	NPC286119
Remote Similarity	0.6951	NPC473309
Remote Similarity	0.6951	NPC471517
Remote Similarity	0.695	NPC476496
Remote Similarity	0.6949	NPC476443
Remote Similarity	0.6949	NPC186063
Remote Similarity	0.6949	NPC133817
Remote Similarity	0.6947	NPC22115
Remote Similarity	0.6947	NPC275680
Remote Similarity	0.6946	NPC249817
Remote Similarity	0.6939	NPC64576
Remote Similarity	0.6939	NPC254045
Remote Similarity	0.6939	NPC201055
Remote Similarity	0.6939	NPC471489
Remote Similarity	0.6939	NPC151470
Remote Similarity	0.6936	NPC233702
Remote Similarity	0.6935	NPC258128
Remote Similarity	0.6933	NPC206028
Remote Similarity	0.6932	NPC473773
Remote Similarity	0.6932	NPC475579
Remote Similarity	0.6927	NPC293164
Remote Similarity	0.6927	NPC478093
Remote Similarity	0.6927	NPC471394
Remote Similarity	0.6927	NPC24260
Remote Similarity	0.6923	NPC150879
Remote Similarity	0.6923	NPC273623
Remote Similarity	0.6923	NPC277618
Remote Similarity	0.6923	NPC473009
Remote Similarity	0.6923	NPC210140
Remote Similarity	0.6915	NPC138083
Remote Similarity	0.6915	NPC302449
Remote Similarity	0.6915	NPC30779
Remote Similarity	0.6911	NPC206900
Remote Similarity	0.6906	NPC472261
Remote Similarity	0.6905	NPC472646
Remote Similarity	0.6905	NPC71465
Remote Similarity	0.6902	NPC276890
Remote Similarity	0.6902	NPC76682
Remote Similarity	0.6902	NPC63646
Remote Similarity	0.6902	NPC227060
Remote Similarity	0.6902	NPC88378
Remote Similarity	0.6902	NPC67978
Remote Similarity	0.6902	NPC198498
Remote Similarity	0.6902	NPC317439
Remote Similarity	0.6902	NPC115284
Remote Similarity	0.6902	NPC303581
Remote Similarity	0.6902	NPC10908
Remote Similarity	0.6902	NPC317145
Remote Similarity	0.6902	NPC211713
Remote Similarity	0.6897	NPC478163

Drug Structure

NPD8051 OpenBabel08211712032D 43 48 0 0 1 0 0 0 0 0999 V2000 1.5504 3.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 6.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 3.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 4.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 2.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 4.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 4.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 4.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 3.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 4.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 2.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 3.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 3.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 5.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 3.4956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6763 2.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 2.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 3.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4898 0.8484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2471 4.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 2.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 1.6967 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 1.5504 2.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 2.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 5.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -1.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 41 1 0 0 0 0 3 42 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 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 27 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 19 30 2 0 0 0 0 20 33 2 0 0 0 0 21 34 2 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 32 1 0 0 0 0 25 38 1 0 0 0 0 26 1 1 1 0 0 0 26 29 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 36 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 37 1 0 0 0 0 31 24 1 1 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 1 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 37 40 1 1 0 0 0 40 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010305
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	561.29
ALogP	-1.8296
MLogP	4.98
XLogP	11.427
HDA	3
HBD	1
Rotatable Bonds	12
TPSA	59
RO5 Violation	1