NPASS drugs

Drug Information

Drug ID:	NPD7458
Drug Name:	MX-781
Molecular Formula:	C30H34O6
Canonical SMILES:	COCCOCOc1ccc(cc1C12CC3CC(C2)CC(C1)C3)C(=O)/C=C/c1ccc(cc1)C(=O)O
Standard InCHI:	InChI=1S/C30H34O6/c1-34-10-11-35-19-36-28-9-7-25(27(31)8-4-20-2-5-24(6-3-20)29(32)33)15-26(28)30-16-21-12-22(17-30)14-23(13-21)18-30/h2-9,15,21-23H,10-14,16-19H2,1H3,(H,32,33)/b8-4+
Standard InCHIKey:	JSLORBCSMVYNTA-XBXARRHUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7458

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	247
0.1-0.2	1105
0.2-0.3	1863
0.3-0.4	4056
0.4-0.5	7591
0.5-0.6	4638
0.6-0.7	5865
0.7-0.8	5435
0.8-0.85	90
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	0.8452	NPC48671
Intermediate Similarity	0.8442	NPC327962
Intermediate Similarity	0.8278	NPC477595
Intermediate Similarity	0.8269	NPC473579
Intermediate Similarity	0.8269	NPC140133
Intermediate Similarity	0.8269	NPC473680
Intermediate Similarity	0.8269	NPC475311
Intermediate Similarity	0.8269	NPC475454
Intermediate Similarity	0.8239	NPC109765
Intermediate Similarity	0.8228	NPC62051
Intermediate Similarity	0.8219	NPC164295
Intermediate Similarity	0.8217	NPC124842
Intermediate Similarity	0.8212	NPC28398
Intermediate Similarity	0.8194	NPC325032
Intermediate Similarity	0.8194	NPC477483
Intermediate Similarity	0.8188	NPC471670
Intermediate Similarity	0.8187	NPC202495
Intermediate Similarity	0.8182	NPC471473
Intermediate Similarity	0.8182	NPC471523
Intermediate Similarity	0.8182	NPC471524
Intermediate Similarity	0.817	NPC100242
Intermediate Similarity	0.8153	NPC118033
Intermediate Similarity	0.8151	NPC245395
Intermediate Similarity	0.8141	NPC279442
Intermediate Similarity	0.8137	NPC90497
Intermediate Similarity	0.8129	NPC25844
Intermediate Similarity	0.8125	NPC7059
Intermediate Similarity	0.8121	NPC177362
Intermediate Similarity	0.8121	NPC477874
Intermediate Similarity	0.8121	NPC173569
Intermediate Similarity	0.8117	NPC309169
Intermediate Similarity	0.8117	NPC260152
Intermediate Similarity	0.8117	NPC196941
Intermediate Similarity	0.811	NPC41689
Intermediate Similarity	0.8105	NPC86455
Intermediate Similarity	0.8105	NPC125134
Intermediate Similarity	0.8105	NPC137920
Intermediate Similarity	0.8101	NPC473773
Intermediate Similarity	0.8101	NPC475579
Intermediate Similarity	0.8098	NPC97637
Intermediate Similarity	0.8098	NPC187934
Intermediate Similarity	0.8095	NPC18798
Intermediate Similarity	0.8095	NPC239134
Intermediate Similarity	0.8092	NPC172311
Intermediate Similarity	0.8092	NPC27518
Intermediate Similarity	0.8092	NPC304110
Intermediate Similarity	0.8089	NPC247219
Intermediate Similarity	0.8086	NPC185617
Intermediate Similarity	0.8084	NPC148185
Intermediate Similarity	0.8079	NPC23870
Intermediate Similarity	0.8077	NPC478018
Intermediate Similarity	0.8077	NPC52692
Intermediate Similarity	0.8072	NPC202428
Intermediate Similarity	0.8072	NPC266545
Intermediate Similarity	0.807	NPC475662
Intermediate Similarity	0.807	NPC293227
Intermediate Similarity	0.807	NPC473717
Intermediate Similarity	0.807	NPC473631
Intermediate Similarity	0.8067	NPC249817
Intermediate Similarity	0.8065	NPC208293
Intermediate Similarity	0.8063	NPC478159
Intermediate Similarity	0.8063	NPC478161
Intermediate Similarity	0.8061	NPC200726
Intermediate Similarity	0.8054	NPC213122
Intermediate Similarity	0.8052	NPC46880
Intermediate Similarity	0.8052	NPC53016
Intermediate Similarity	0.805	NPC205392
Intermediate Similarity	0.805	NPC105942
Intermediate Similarity	0.8049	NPC277618
Intermediate Similarity	0.8041	NPC183103
Intermediate Similarity	0.8037	NPC175513
Intermediate Similarity	0.8026	NPC470407
Intermediate Similarity	0.8025	NPC8389
Intermediate Similarity	0.8025	NPC68619
Intermediate Similarity	0.8025	NPC152233
Intermediate Similarity	0.8024	NPC52598
Intermediate Similarity	0.8024	NPC76047
Intermediate Similarity	0.8014	NPC229894
Intermediate Similarity	0.8013	NPC198621
Intermediate Similarity	0.8013	NPC22676
Intermediate Similarity	0.8013	NPC475482
Intermediate Similarity	0.8013	NPC24394
Intermediate Similarity	0.8013	NPC216940
Intermediate Similarity	0.8013	NPC477592
Intermediate Similarity	0.8012	NPC475161
Intermediate Similarity	0.8012	NPC477860
Intermediate Similarity	0.8	NPC471305
Intermediate Similarity	0.8	NPC324447
Intermediate Similarity	0.8	NPC169942
Intermediate Similarity	0.8	NPC477596
Intermediate Similarity	0.7988	NPC470667
Intermediate Similarity	0.7987	NPC475627
Intermediate Similarity	0.7987	NPC192597
Intermediate Similarity	0.7987	NPC118332
Intermediate Similarity	0.7987	NPC470406
Intermediate Similarity	0.7987	NPC18982
Intermediate Similarity	0.7987	NPC306011
Intermediate Similarity	0.7987	NPC141817
Intermediate Similarity	0.7987	NPC475457
Intermediate Similarity	0.7987	NPC475346
Intermediate Similarity	0.7987	NPC476552
Intermediate Similarity	0.7987	NPC472838
Intermediate Similarity	0.7987	NPC69755
Intermediate Similarity	0.7987	NPC476553
Intermediate Similarity	0.7987	NPC184935
Intermediate Similarity	0.7987	NPC229218
Intermediate Similarity	0.7987	NPC476551
Intermediate Similarity	0.7987	NPC169214
Intermediate Similarity	0.7987	NPC176030
Intermediate Similarity	0.7977	NPC473686
Intermediate Similarity	0.7977	NPC221140
Intermediate Similarity	0.7977	NPC475352
Intermediate Similarity	0.7977	NPC229817
Intermediate Similarity	0.7977	NPC475220
Intermediate Similarity	0.7976	NPC478002
Intermediate Similarity	0.7975	NPC37220
Intermediate Similarity	0.7975	NPC162569
Intermediate Similarity	0.7975	NPC116292
Intermediate Similarity	0.7975	NPC267469
Intermediate Similarity	0.7975	NPC474305
Intermediate Similarity	0.7975	NPC35160
Intermediate Similarity	0.7975	NPC79571
Intermediate Similarity	0.7975	NPC179128
Intermediate Similarity	0.7975	NPC87630
Intermediate Similarity	0.7974	NPC470035
Intermediate Similarity	0.7973	NPC125153
Intermediate Similarity	0.7963	NPC208258
Intermediate Similarity	0.7962	NPC261271
Intermediate Similarity	0.7962	NPC478163
Intermediate Similarity	0.7962	NPC66991
Intermediate Similarity	0.7962	NPC475348
Intermediate Similarity	0.7961	NPC477593
Intermediate Similarity	0.7961	NPC234548
Intermediate Similarity	0.7961	NPC248287
Intermediate Similarity	0.7959	NPC117899
Intermediate Similarity	0.7952	NPC469419
Intermediate Similarity	0.795	NPC472807
Intermediate Similarity	0.795	NPC79375
Intermediate Similarity	0.795	NPC37253
Intermediate Similarity	0.795	NPC472835
Intermediate Similarity	0.7949	NPC75295
Intermediate Similarity	0.7949	NPC478019
Intermediate Similarity	0.7949	NPC476055
Intermediate Similarity	0.7949	NPC470038
Intermediate Similarity	0.7945	NPC121104
Intermediate Similarity	0.7941	NPC92403
Intermediate Similarity	0.7941	NPC76112
Intermediate Similarity	0.7941	NPC475054
Intermediate Similarity	0.7941	NPC170018
Intermediate Similarity	0.7941	NPC66820
Intermediate Similarity	0.7939	NPC91288
Intermediate Similarity	0.7939	NPC100420
Intermediate Similarity	0.7937	NPC164912
Intermediate Similarity	0.7937	NPC43345
Intermediate Similarity	0.7937	NPC44606
Intermediate Similarity	0.7935	NPC297600
Intermediate Similarity	0.7935	NPC474599
Intermediate Similarity	0.7935	NPC25491
Intermediate Similarity	0.7933	NPC477594
Intermediate Similarity	0.7931	NPC137416
Intermediate Similarity	0.7929	NPC316539
Intermediate Similarity	0.7929	NPC195972
Intermediate Similarity	0.7929	NPC203751
Intermediate Similarity	0.7927	NPC97812
Intermediate Similarity	0.7922	NPC11056
Intermediate Similarity	0.7922	NPC184053
Intermediate Similarity	0.7917	NPC298778
Intermediate Similarity	0.7917	NPC472803
Intermediate Similarity	0.7914	NPC472299
Intermediate Similarity	0.7914	NPC326084
Intermediate Similarity	0.7914	NPC53139
Intermediate Similarity	0.7911	NPC475848
Intermediate Similarity	0.7911	NPC127827
Intermediate Similarity	0.7911	NPC474306
Intermediate Similarity	0.7901	NPC471787
Intermediate Similarity	0.7901	NPC148323
Intermediate Similarity	0.7901	NPC283480
Intermediate Similarity	0.7898	NPC286038
Intermediate Similarity	0.7898	NPC39361
Intermediate Similarity	0.7898	NPC147250
Intermediate Similarity	0.7895	NPC186647
Intermediate Similarity	0.7895	NPC478000
Intermediate Similarity	0.7892	NPC178281
Intermediate Similarity	0.7891	NPC193203
Intermediate Similarity	0.7891	NPC2596
Intermediate Similarity	0.7888	NPC121910
Intermediate Similarity	0.7888	NPC168805
Intermediate Similarity	0.7885	NPC53520
Intermediate Similarity	0.7885	NPC307205
Intermediate Similarity	0.7885	NPC472836
Intermediate Similarity	0.7885	NPC290038
Intermediate Similarity	0.7882	NPC474345
Intermediate Similarity	0.7882	NPC68381
Intermediate Similarity	0.7882	NPC186800
Intermediate Similarity	0.7881	NPC22644
Intermediate Similarity	0.7881	NPC89504
Intermediate Similarity	0.7881	NPC95485
Intermediate Similarity	0.7881	NPC88065
Intermediate Similarity	0.7879	NPC22130
Intermediate Similarity	0.7879	NPC116838

Drug Structure

NPD7458 OpenBabel08211712022D 37 41 0 0 1 0 0 0 0 0999 V2000 -3.7387 -3.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 1.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -1.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 0.6237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2286 -0.6011 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8287 -0.4939 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7175 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -1.4147 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 6.5343 1.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 -1.0494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4504 -2.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 2.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 -2.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -0.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 5 1 0 0 0 0 2 20 2 0 0 0 0 3 6 2 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 20 1 0 0 0 0 5 24 2 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 25 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 36 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014830
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	490.24
ALogP	-0.6111
MLogP	4.1
XLogP	8.202
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	82.06
RO5 Violation	2