NPASS drugs

Drug Information

Drug ID:	NPD7641
Drug Name:	YM-17K
Molecular Formula:	C31H51NO8
Canonical SMILES:	O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)CC[C@@H]([C@H]1O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)C)CC)CO)/C
Standard InCHI:	InChI=1S/C31H51NO8/c1-8-27-24(18-34)15-19(2)9-11-26(35)21(4)16-23(13-14-33)30(20(3)10-12-28(36)39-27)40-31-29(37)25(32(6)7)17-22(5)38-31/h9,11,14-15,20-25,27,29-31,34,37H,8,10,12-13,16-18H2,1-7H3/b11-9+,19-15+/t20-,21+,22+,23-,24+,25-,27+,29+,30+,31-/m0/s1
Standard InCHIKey:	IBYMOKAONAMZRG-AAUSAPTBSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7641

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	74
0.1-0.2	397
0.2-0.3	2128
0.3-0.4	8002
0.4-0.5	12250
0.5-0.6	6312
0.6-0.7	1681
0.7-0.8	30
0.8-0.85	0
0.85-0.9	10
0.9-0.95	5
0.95-1	1

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	0.9558	NPC314629
High Similarity	0.9182	NPC1111
High Similarity	0.9182	NPC261750
High Similarity	0.9153	NPC316205
High Similarity	0.9153	NPC315387
High Similarity	0.9009	NPC60432
High Similarity	0.8889	NPC318445
High Similarity	0.8889	NPC316133
High Similarity	0.886	NPC6531
High Similarity	0.8772	NPC30196
High Similarity	0.8655	NPC314512
High Similarity	0.8655	NPC314451
High Similarity	0.8655	NPC313342
High Similarity	0.8655	NPC313333
High Similarity	0.8537	NPC316401
High Similarity	0.8512	NPC314282
Intermediate Similarity	0.7967	NPC315783
Intermediate Similarity	0.7787	NPC477515
Intermediate Similarity	0.7787	NPC314268
Intermediate Similarity	0.7787	NPC67917
Intermediate Similarity	0.7787	NPC313802
Intermediate Similarity	0.7623	NPC475642
Intermediate Similarity	0.7565	NPC227622
Intermediate Similarity	0.7381	NPC475383
Intermediate Similarity	0.7381	NPC156379
Intermediate Similarity	0.7368	NPC476612
Intermediate Similarity	0.7368	NPC476613
Intermediate Similarity	0.736	NPC241050
Intermediate Similarity	0.7355	NPC475608
Intermediate Similarity	0.7355	NPC21713
Intermediate Similarity	0.7232	NPC472197
Intermediate Similarity	0.7227	NPC201128
Intermediate Similarity	0.7179	NPC476611
Intermediate Similarity	0.7167	NPC137453
Intermediate Similarity	0.7143	NPC264584
Intermediate Similarity	0.7094	NPC469870
Intermediate Similarity	0.7094	NPC469871
Intermediate Similarity	0.709	NPC314361
Intermediate Similarity	0.7083	NPC475918
Intermediate Similarity	0.7069	NPC278506
Intermediate Similarity	0.7037	NPC78189
Intermediate Similarity	0.7018	NPC472195
Intermediate Similarity	0.7018	NPC238090
Intermediate Similarity	0.7018	NPC472196
Intermediate Similarity	0.7009	NPC472015
Intermediate Similarity	0.7	NPC469869
Remote Similarity	0.6985	NPC99864
Remote Similarity	0.6983	NPC306041
Remote Similarity	0.6977	NPC473228
Remote Similarity	0.6977	NPC470829
Remote Similarity	0.6975	NPC477198
Remote Similarity	0.6967	NPC193765
Remote Similarity	0.6957	NPC159698
Remote Similarity	0.6957	NPC71589
Remote Similarity	0.693	NPC472199
Remote Similarity	0.6923	NPC40812
Remote Similarity	0.6912	NPC120420
Remote Similarity	0.6911	NPC473578
Remote Similarity	0.6899	NPC48692
Remote Similarity	0.6897	NPC108141
Remote Similarity	0.6889	NPC139585
Remote Similarity	0.6884	NPC230889
Remote Similarity	0.6875	NPC13710
Remote Similarity	0.687	NPC478037
Remote Similarity	0.687	NPC320089
Remote Similarity	0.687	NPC478036
Remote Similarity	0.6864	NPC70733
Remote Similarity	0.6864	NPC203627
Remote Similarity	0.6864	NPC56071
Remote Similarity	0.686	NPC472748
Remote Similarity	0.6855	NPC472508
Remote Similarity	0.6842	NPC473311
Remote Similarity	0.6842	NPC313670
Remote Similarity	0.6838	NPC165332
Remote Similarity	0.6838	NPC180722
Remote Similarity	0.6838	NPC195645
Remote Similarity	0.6838	NPC54731
Remote Similarity	0.6829	NPC475960
Remote Similarity	0.6829	NPC472507
Remote Similarity	0.6829	NPC473807
Remote Similarity	0.6814	NPC471756
Remote Similarity	0.6814	NPC471755
Remote Similarity	0.681	NPC472198
Remote Similarity	0.6803	NPC472749
Remote Similarity	0.6803	NPC472751
Remote Similarity	0.6803	NPC476740
Remote Similarity	0.6803	NPC476738
Remote Similarity	0.6789	NPC236649
Remote Similarity	0.6789	NPC21693
Remote Similarity	0.6783	NPC184463
Remote Similarity	0.6783	NPC470373
Remote Similarity	0.6783	NPC470379
Remote Similarity	0.678	NPC472290
Remote Similarity	0.6777	NPC309398
Remote Similarity	0.6777	NPC472750
Remote Similarity	0.6777	NPC472747
Remote Similarity	0.6774	NPC133625
Remote Similarity	0.6774	NPC118225
Remote Similarity	0.6772	NPC471645
Remote Similarity	0.6765	NPC90814
Remote Similarity	0.6765	NPC189393
Remote Similarity	0.6752	NPC36954
Remote Similarity	0.675	NPC2313
Remote Similarity	0.675	NPC316250
Remote Similarity	0.675	NPC154132
Remote Similarity	0.675	NPC57586
Remote Similarity	0.675	NPC471637
Remote Similarity	0.675	NPC475655
Remote Similarity	0.675	NPC475157
Remote Similarity	0.6746	NPC469865
Remote Similarity	0.6744	NPC120599
Remote Similarity	0.6744	NPC106791
Remote Similarity	0.6744	NPC234522
Remote Similarity	0.6744	NPC201889
Remote Similarity	0.6744	NPC200412
Remote Similarity	0.6744	NPC235625
Remote Similarity	0.6744	NPC156336
Remote Similarity	0.6724	NPC61201
Remote Similarity	0.6724	NPC476300
Remote Similarity	0.6723	NPC308567
Remote Similarity	0.6723	NPC83895
Remote Similarity	0.6723	NPC37866
Remote Similarity	0.6723	NPC261377
Remote Similarity	0.6723	NPC255592
Remote Similarity	0.6723	NPC187761
Remote Similarity	0.6723	NPC161855
Remote Similarity	0.672	NPC83005
Remote Similarity	0.6695	NPC256230
Remote Similarity	0.6694	NPC473596
Remote Similarity	0.6694	NPC223834
Remote Similarity	0.6694	NPC272576
Remote Similarity	0.6694	NPC473288
Remote Similarity	0.6694	NPC177524
Remote Similarity	0.6694	NPC219900
Remote Similarity	0.6694	NPC392
Remote Similarity	0.6693	NPC130124
Remote Similarity	0.6693	NPC193471
Remote Similarity	0.6692	NPC469494
Remote Similarity	0.6691	NPC243902
Remote Similarity	0.6667	NPC473500
Remote Similarity	0.6667	NPC475053
Remote Similarity	0.6667	NPC38295
Remote Similarity	0.6667	NPC5418
Remote Similarity	0.6667	NPC477793
Remote Similarity	0.6667	NPC29501
Remote Similarity	0.6667	NPC63897
Remote Similarity	0.6667	NPC23046
Remote Similarity	0.6667	NPC154601
Remote Similarity	0.6667	NPC470313
Remote Similarity	0.6667	NPC1761
Remote Similarity	0.6667	NPC329919
Remote Similarity	0.6667	NPC65045
Remote Similarity	0.6667	NPC473146
Remote Similarity	0.6667	NPC52609
Remote Similarity	0.6667	NPC156089
Remote Similarity	0.6667	NPC309433
Remote Similarity	0.6643	NPC803
Remote Similarity	0.6642	NPC475472
Remote Similarity	0.6641	NPC477143
Remote Similarity	0.6641	NPC74727
Remote Similarity	0.6641	NPC477140
Remote Similarity	0.6639	NPC197736
Remote Similarity	0.6639	NPC473816
Remote Similarity	0.6639	NPC474581
Remote Similarity	0.6639	NPC475367
Remote Similarity	0.6639	NPC266842
Remote Similarity	0.6638	NPC30515
Remote Similarity	0.6637	NPC164393
Remote Similarity	0.6637	NPC208473
Remote Similarity	0.6636	NPC280367
Remote Similarity	0.6615	NPC473828
Remote Similarity	0.6615	NPC473617
Remote Similarity	0.6615	NPC475309
Remote Similarity	0.6614	NPC174836
Remote Similarity	0.6614	NPC275100
Remote Similarity	0.6613	NPC293512
Remote Similarity	0.6612	NPC47880
Remote Similarity	0.661	NPC170204
Remote Similarity	0.661	NPC272050
Remote Similarity	0.6609	NPC39290
Remote Similarity	0.6609	NPC159369
Remote Similarity	0.6609	NPC307411
Remote Similarity	0.6607	NPC266718
Remote Similarity	0.6594	NPC119794
Remote Similarity	0.6594	NPC73829
Remote Similarity	0.6591	NPC23963
Remote Similarity	0.6591	NPC183353
Remote Similarity	0.6591	NPC170880
Remote Similarity	0.6591	NPC469812
Remote Similarity	0.6591	NPC202051
Remote Similarity	0.6585	NPC474917
Remote Similarity	0.6581	NPC475912
Remote Similarity	0.6581	NPC320552
Remote Similarity	0.6581	NPC288240
Remote Similarity	0.6581	NPC273579
Remote Similarity	0.6581	NPC295204
Remote Similarity	0.6581	NPC212486
Remote Similarity	0.6581	NPC162205
Remote Similarity	0.6579	NPC477959
Remote Similarity	0.6579	NPC86005

Drug Structure

NPD7641 OpenBabel08211712022D 42 43 0 0 1 0 0 0 0 0999 V2000 -6.2060 2.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1188 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -4.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6382 2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -2.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0953 -2.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 -3.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1603 -0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 -2.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5989 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1603 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -0.3016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2151 -3.2468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6444 0.7348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6212 -2.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7863 0.6013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9170 -0.3813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1924 -3.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0953 1.2923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2151 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -1.1161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2472 -1.2788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3141 -0.9254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8755 -0.5720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -4.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5350 2.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3830 -4.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 2.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 -2.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 1.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -1.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3475 2.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -2.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 19 1 0 0 0 0 6 32 1 0 0 0 0 7 32 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 26 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 33 2 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 34 1 0 0 0 0 20 3 1 6 0 0 0 20 30 1 0 0 0 0 21 4 1 1 0 0 0 21 26 1 0 0 0 0 22 5 1 6 0 0 0 22 38 1 0 0 0 0 23 13 1 1 0 0 0 23 30 1 0 0 0 0 24 18 1 6 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 32 1 6 0 0 0 26 35 2 0 0 0 0 27 8 1 1 0 0 0 27 39 1 0 0 0 0 28 36 2 0 0 0 0 28 39 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 1 0 0 0 30 40 1 1 0 0 0 31 38 1 0 0 0 0 31 40 1 6 0 0 0 34 41 1 0 0 0 0 37 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008780
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	565.36
ALogP	-0.661
MLogP	3.88
XLogP	2.459
HDA	9
HBD	2
Rotatable Bonds	16
TPSA	122.6
RO5 Violation	0