NPASS drugs

Drug Information

Drug ID:	NPD7582
Drug Name:	YM-750
Molecular Formula:	C31H36N2O
Canonical SMILES:	Cc1cc(C)c(c(c1)C)N=C(N(C1CCCCCC1)Cc1ccc2c(c1)Cc1c2cccc1)O
Standard InCHI:	InChI=1S/C31H36N2O/c1-21-16-22(2)30(23(3)17-21)32-31(34)33(27-11-6-4-5-7-12-27)20-24-14-15-29-26(18-24)19-25-10-8-9-13-28(25)29/h8-10,13-18,27H,4-7,11-12,19-20H2,1-3H3,(H,32,34)
Standard InCHIKey:	FMLJREWZCZHGGW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7582

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	304
0.1-0.2	1576
0.2-0.3	9139
0.3-0.4	13734
0.4-0.5	4667
0.5-0.6	1374
0.6-0.7	93
0.7-0.8	3
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	0.7258	NPC239854
Intermediate Similarity	0.7222	NPC474695
Intermediate Similarity	0.7068	NPC288232
Remote Similarity	0.6803	NPC470926
Remote Similarity	0.6794	NPC164802
Remote Similarity	0.6788	NPC264580
Remote Similarity	0.6772	NPC474582
Remote Similarity	0.672	NPC471320
Remote Similarity	0.672	NPC471319
Remote Similarity	0.6719	NPC291610
Remote Similarity	0.6667	NPC187036
Remote Similarity	0.6667	NPC313352
Remote Similarity	0.6667	NPC243162
Remote Similarity	0.6643	NPC475915
Remote Similarity	0.664	NPC108339
Remote Similarity	0.6601	NPC311330
Remote Similarity	0.6597	NPC476950
Remote Similarity	0.6597	NPC478079
Remote Similarity	0.6594	NPC192209
Remote Similarity	0.6591	NPC434
Remote Similarity	0.6591	NPC79618
Remote Similarity	0.6581	NPC212799
Remote Similarity	0.6549	NPC328683
Remote Similarity	0.6549	NPC283130
Remote Similarity	0.6538	NPC474430
Remote Similarity	0.6522	NPC313673
Remote Similarity	0.6496	NPC246904
Remote Similarity	0.649	NPC83214
Remote Similarity	0.6475	NPC313449
Remote Similarity	0.6458	NPC79698
Remote Similarity	0.6423	NPC296163
Remote Similarity	0.641	NPC469735
Remote Similarity	0.6378	NPC329430
Remote Similarity	0.6369	NPC469740
Remote Similarity	0.6364	NPC109151
Remote Similarity	0.6352	NPC206592
Remote Similarity	0.6346	NPC116519
Remote Similarity	0.6331	NPC473573
Remote Similarity	0.632	NPC78154
Remote Similarity	0.632	NPC191444
Remote Similarity	0.6309	NPC473962
Remote Similarity	0.6306	NPC264589
Remote Similarity	0.6303	NPC472587
Remote Similarity	0.6299	NPC322040
Remote Similarity	0.6296	NPC51054
Remote Similarity	0.6291	NPC300299
Remote Similarity	0.6284	NPC226662
Remote Similarity	0.6284	NPC9856
Remote Similarity	0.6275	NPC314102
Remote Similarity	0.6275	NPC251722
Remote Similarity	0.6258	NPC104345
Remote Similarity	0.625	NPC33421
Remote Similarity	0.6242	NPC126458
Remote Similarity	0.624	NPC176858
Remote Similarity	0.6233	NPC122718
Remote Similarity	0.6226	NPC109787
Remote Similarity	0.622	NPC108800
Remote Similarity	0.622	NPC6436
Remote Similarity	0.6196	NPC477157
Remote Similarity	0.6196	NPC477156
Remote Similarity	0.619	NPC252794
Remote Similarity	0.616	NPC111233
Remote Similarity	0.6159	NPC3202
Remote Similarity	0.6154	NPC226143
Remote Similarity	0.6149	NPC145754
Remote Similarity	0.6148	NPC104070
Remote Similarity	0.6129	NPC169433
Remote Similarity	0.6111	NPC316582
Remote Similarity	0.6093	NPC53044
Remote Similarity	0.609	NPC312092
Remote Similarity	0.609	NPC22082
Remote Similarity	0.609	NPC186284
Remote Similarity	0.6084	NPC228515
Remote Similarity	0.6084	NPC44773
Remote Similarity	0.6084	NPC215584
Remote Similarity	0.6062	NPC129042
Remote Similarity	0.6062	NPC254798
Remote Similarity	0.6059	NPC194411
Remote Similarity	0.6058	NPC302790
Remote Similarity	0.6049	NPC66936
Remote Similarity	0.6047	NPC475097
Remote Similarity	0.6047	NPC469330
Remote Similarity	0.6037	NPC38736
Remote Similarity	0.6036	NPC98187
Remote Similarity	0.6026	NPC130251
Remote Similarity	0.6025	NPC21605
Remote Similarity	0.6024	NPC56765
Remote Similarity	0.6024	NPC318065
Remote Similarity	0.6024	NPC206819
Remote Similarity	0.6024	NPC67056
Remote Similarity	0.6013	NPC184437
Remote Similarity	0.6	NPC172937
Remote Similarity	0.6	NPC40488
Remote Similarity	0.6	NPC317564
Remote Similarity	0.6	NPC184476
Remote Similarity	0.6	NPC94167
Remote Similarity	0.5988	NPC187951
Remote Similarity	0.5987	NPC301760
Remote Similarity	0.5987	NPC104483
Remote Similarity	0.5987	NPC207428
Remote Similarity	0.5987	NPC2823
Remote Similarity	0.5984	NPC231986
Remote Similarity	0.5965	NPC280548
Remote Similarity	0.5959	NPC273830
Remote Similarity	0.5959	NPC215519
Remote Similarity	0.5959	NPC257490
Remote Similarity	0.5957	NPC314141
Remote Similarity	0.5954	NPC37423
Remote Similarity	0.5954	NPC275305
Remote Similarity	0.5952	NPC469741
Remote Similarity	0.5952	NPC60408
Remote Similarity	0.5951	NPC475763
Remote Similarity	0.5948	NPC179365
Remote Similarity	0.5948	NPC475450
Remote Similarity	0.5944	NPC147957
Remote Similarity	0.5943	NPC176199
Remote Similarity	0.5943	NPC215795
Remote Similarity	0.594	NPC323726
Remote Similarity	0.5935	NPC471123
Remote Similarity	0.5935	NPC325599
Remote Similarity	0.5928	NPC41257
Remote Similarity	0.5926	NPC477134
Remote Similarity	0.5926	NPC321617
Remote Similarity	0.5917	NPC90723
Remote Similarity	0.5912	NPC63157
Remote Similarity	0.5912	NPC473868
Remote Similarity	0.5909	NPC132847
Remote Similarity	0.5909	NPC473930
Remote Similarity	0.5906	NPC30445
Remote Similarity	0.5906	NPC473484
Remote Similarity	0.5901	NPC472100
Remote Similarity	0.5896	NPC473880
Remote Similarity	0.5894	NPC328590
Remote Similarity	0.5894	NPC150863
Remote Similarity	0.589	NPC124005
Remote Similarity	0.589	NPC112373
Remote Similarity	0.589	NPC258531
Remote Similarity	0.589	NPC161956
Remote Similarity	0.5886	NPC68354
Remote Similarity	0.5882	NPC470508
Remote Similarity	0.5882	NPC246913
Remote Similarity	0.5882	NPC469974
Remote Similarity	0.5882	NPC475420
Remote Similarity	0.5879	NPC200743
Remote Similarity	0.5875	NPC20144
Remote Similarity	0.5868	NPC222029
Remote Similarity	0.5868	NPC255345
Remote Similarity	0.5862	NPC189812
Remote Similarity	0.5862	NPC329688
Remote Similarity	0.5862	NPC320656
Remote Similarity	0.586	NPC153007
Remote Similarity	0.5858	NPC16667
Remote Similarity	0.5854	NPC154602
Remote Similarity	0.5854	NPC40070
Remote Similarity	0.5849	NPC477155
Remote Similarity	0.5849	NPC470090
Remote Similarity	0.5843	NPC207726
Remote Similarity	0.5843	NPC473297
Remote Similarity	0.5843	NPC19679
Remote Similarity	0.584	NPC133162
Remote Similarity	0.584	NPC169016
Remote Similarity	0.5833	NPC271642
Remote Similarity	0.5827	NPC473031
Remote Similarity	0.5823	NPC207554
Remote Similarity	0.5822	NPC177684
Remote Similarity	0.5822	NPC291962
Remote Similarity	0.5822	NPC54102
Remote Similarity	0.5822	NPC162689
Remote Similarity	0.5818	NPC285381
Remote Similarity	0.5817	NPC473587
Remote Similarity	0.5814	NPC471307
Remote Similarity	0.5814	NPC141139
Remote Similarity	0.5814	NPC121872
Remote Similarity	0.5814	NPC78041
Remote Similarity	0.5814	NPC209764
Remote Similarity	0.5814	NPC74936
Remote Similarity	0.5814	NPC159178
Remote Similarity	0.5814	NPC63047
Remote Similarity	0.5814	NPC475248
Remote Similarity	0.5809	NPC178681
Remote Similarity	0.5808	NPC84317
Remote Similarity	0.5805	NPC97525
Remote Similarity	0.5804	NPC470550
Remote Similarity	0.5804	NPC205652
Remote Similarity	0.5802	NPC204141
Remote Similarity	0.58	NPC52764
Remote Similarity	0.5799	NPC225319
Remote Similarity	0.5799	NPC477158
Remote Similarity	0.5795	NPC285941
Remote Similarity	0.5793	NPC37548
Remote Similarity	0.5789	NPC311242
Remote Similarity	0.5786	NPC88097
Remote Similarity	0.5779	NPC194857
Remote Similarity	0.5779	NPC475428
Remote Similarity	0.5779	NPC32858
Remote Similarity	0.5779	NPC476687
Remote Similarity	0.5779	NPC476689
Remote Similarity	0.5779	NPC476685
Remote Similarity	0.5776	NPC472103
Remote Similarity	0.5774	NPC286427

Drug Structure

NPD7582 OpenBabel08211712022D 35 39 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 -0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -5.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -5.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -4.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 -2.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 -4.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 -2.3585 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 -1.8281 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -3.0276 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 1.7321 1.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -3.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -3.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -2.8585 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 25 2 0 0 0 0 11 27 1 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 33 1 0 0 0 0 22 30 2 0 0 0 0 23 30 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 3 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013343
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	452.28
ALogP	0.5409
MLogP	4.54
XLogP	12.124
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	35.83
RO5 Violation	1