NPASS drugs

Drug Information

Drug ID:	NPD8155
Drug Name:
Molecular Formula:	C39H43NO12
Canonical SMILES:	CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](NCc3ccccc3)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:	InChI=1S/C39H43NO12/c1-4-5-14-28(42)50-19-27(41)39(48)16-23-31(38(47)33-32(36(23)45)35(44)22-12-9-13-25(49-3)30(22)37(33)46)26(17-39)52-29-15-24(34(43)20(2)51-29)40-18-21-10-7-6-8-11-21/h6-13,20,24,26,29,34,40,43,45,47-48H,4-5,14-19H2,1-3H3/t20-,24-,26-,29-,34+,39-/m0/s1
Standard InCHIKey:	IUKSGXMOHXEUJY-YWVRLZQXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8155

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	237
0.1-0.2	1112
0.2-0.3	2721
0.3-0.4	6628
0.4-0.5	6411
0.5-0.6	5899
0.6-0.7	6559
0.7-0.8	1299
0.8-0.85	13
0.85-0.9	8
0.9-0.95	3
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
High Similarity	0.9031	NPC261012
High Similarity	0.9031	NPC314738
High Similarity	0.9031	NPC109403
High Similarity	0.8929	NPC315351
High Similarity	0.8929	NPC316412
High Similarity	0.8812	NPC315889
High Similarity	0.8788	NPC42286
High Similarity	0.8756	NPC314941
High Similarity	0.8689	NPC315253
High Similarity	0.865	NPC313274
High Similarity	0.8585	NPC252156
Intermediate Similarity	0.8271	NPC170101
Intermediate Similarity	0.8263	NPC313582
Intermediate Similarity	0.8131	NPC180210
Intermediate Similarity	0.8131	NPC478047
Intermediate Similarity	0.8131	NPC328856
Intermediate Similarity	0.8131	NPC478046
Intermediate Similarity	0.8131	NPC314914
Intermediate Similarity	0.8131	NPC321226
Intermediate Similarity	0.8128	NPC314672
Intermediate Similarity	0.8093	NPC284236
Intermediate Similarity	0.8093	NPC316368
Intermediate Similarity	0.8084	NPC478048
Intermediate Similarity	0.8	NPC314946
Intermediate Similarity	0.799	NPC470667
Intermediate Similarity	0.799	NPC186800
Intermediate Similarity	0.798	NPC183441
Intermediate Similarity	0.797	NPC313452
Intermediate Similarity	0.797	NPC329790
Intermediate Similarity	0.796	NPC58538
Intermediate Similarity	0.795	NPC102053
Intermediate Similarity	0.7943	NPC131405
Intermediate Similarity	0.7933	NPC108487
Intermediate Similarity	0.7929	NPC478021
Intermediate Similarity	0.7921	NPC477860
Intermediate Similarity	0.7921	NPC475161
Intermediate Similarity	0.7921	NPC315221
Intermediate Similarity	0.7908	NPC478020
Intermediate Similarity	0.7908	NPC478022
Intermediate Similarity	0.7902	NPC205721
Intermediate Similarity	0.7895	NPC316164
Intermediate Similarity	0.7892	NPC87583
Intermediate Similarity	0.7889	NPC294501
Intermediate Similarity	0.7882	NPC475662
Intermediate Similarity	0.7882	NPC293227
Intermediate Similarity	0.7882	NPC473717
Intermediate Similarity	0.7882	NPC473631
Intermediate Similarity	0.7871	NPC153578
Intermediate Similarity	0.7871	NPC277710
Intermediate Similarity	0.7871	NPC299149
Intermediate Similarity	0.7871	NPC114257
Intermediate Similarity	0.7861	NPC176246
Intermediate Similarity	0.7861	NPC289876
Intermediate Similarity	0.7854	NPC105591
Intermediate Similarity	0.785	NPC203751
Intermediate Similarity	0.785	NPC85368
Intermediate Similarity	0.785	NPC470438
Intermediate Similarity	0.7847	NPC133775
Intermediate Similarity	0.7843	NPC292706
Intermediate Similarity	0.7843	NPC224557
Intermediate Similarity	0.7811	NPC68381
Intermediate Similarity	0.7811	NPC19056
Intermediate Similarity	0.7811	NPC470583
Intermediate Similarity	0.7805	NPC475352
Intermediate Similarity	0.7805	NPC473686
Intermediate Similarity	0.7805	NPC241847
Intermediate Similarity	0.7805	NPC475220
Intermediate Similarity	0.7805	NPC221140
Intermediate Similarity	0.7805	NPC229817
Intermediate Similarity	0.7804	NPC46990
Intermediate Similarity	0.7793	NPC314596
Intermediate Similarity	0.7783	NPC72783
Intermediate Similarity	0.7772	NPC66820
Intermediate Similarity	0.7772	NPC76112
Intermediate Similarity	0.7772	NPC475246
Intermediate Similarity	0.7772	NPC170018
Intermediate Similarity	0.7772	NPC92403
Intermediate Similarity	0.7772	NPC46958
Intermediate Similarity	0.7761	NPC472054
Intermediate Similarity	0.7761	NPC65118
Intermediate Similarity	0.775	NPC470580
Intermediate Similarity	0.7745	NPC208069
Intermediate Similarity	0.7745	NPC197357
Intermediate Similarity	0.7745	NPC85316
Intermediate Similarity	0.774	NPC48474
Intermediate Similarity	0.7734	NPC470581
Intermediate Similarity	0.7734	NPC266513
Intermediate Similarity	0.7734	NPC115447
Intermediate Similarity	0.7734	NPC470582
Intermediate Similarity	0.7727	NPC178281
Intermediate Similarity	0.7723	NPC70862
Intermediate Similarity	0.7723	NPC3718
Intermediate Similarity	0.7716	NPC97637
Intermediate Similarity	0.7716	NPC187934
Intermediate Similarity	0.7714	NPC470194
Intermediate Similarity	0.7714	NPC314687
Intermediate Similarity	0.7714	NPC316274
Intermediate Similarity	0.7714	NPC470197
Intermediate Similarity	0.7714	NPC470196
Intermediate Similarity	0.7714	NPC470193
Intermediate Similarity	0.7714	NPC470198
Intermediate Similarity	0.7714	NPC470195
Intermediate Similarity	0.7714	NPC470200
Intermediate Similarity	0.7714	NPC282474
Intermediate Similarity	0.7711	NPC5029
Intermediate Similarity	0.7711	NPC271385
Intermediate Similarity	0.7711	NPC111536
Intermediate Similarity	0.7711	NPC76128
Intermediate Similarity	0.7711	NPC270027
Intermediate Similarity	0.7711	NPC30432
Intermediate Similarity	0.7711	NPC477836
Intermediate Similarity	0.7709	NPC316292
Intermediate Similarity	0.7707	NPC478001
Intermediate Similarity	0.7704	NPC284495
Intermediate Similarity	0.77	NPC116862
Intermediate Similarity	0.77	NPC175477
Intermediate Similarity	0.7696	NPC84494
Intermediate Similarity	0.7696	NPC187441
Intermediate Similarity	0.7696	NPC245059
Intermediate Similarity	0.7696	NPC283980
Intermediate Similarity	0.7685	NPC475233
Intermediate Similarity	0.7674	NPC257728
Intermediate Similarity	0.7662	NPC280385
Intermediate Similarity	0.7662	NPC298778
Intermediate Similarity	0.7659	NPC164047
Intermediate Similarity	0.7659	NPC470448
Intermediate Similarity	0.7659	NPC470453
Intermediate Similarity	0.7659	NPC470452
Intermediate Similarity	0.7656	NPC264302
Intermediate Similarity	0.7653	NPC289383
Intermediate Similarity	0.7647	NPC83331
Intermediate Similarity	0.7647	NPC470334
Intermediate Similarity	0.7642	NPC472391
Intermediate Similarity	0.7639	NPC153365
Intermediate Similarity	0.7638	NPC280923
Intermediate Similarity	0.7638	NPC329647
Intermediate Similarity	0.7638	NPC470735
Intermediate Similarity	0.7635	NPC470454
Intermediate Similarity	0.7635	NPC199533
Intermediate Similarity	0.7628	NPC257266
Intermediate Similarity	0.7626	NPC278329
Intermediate Similarity	0.7626	NPC212099
Intermediate Similarity	0.7626	NPC146837
Intermediate Similarity	0.7626	NPC101116
Intermediate Similarity	0.7624	NPC315619
Intermediate Similarity	0.7624	NPC473113
Intermediate Similarity	0.7619	NPC314459
Intermediate Similarity	0.7619	NPC470199
Intermediate Similarity	0.7612	NPC246274
Intermediate Similarity	0.7612	NPC222455
Intermediate Similarity	0.7611	NPC315914
Intermediate Similarity	0.7602	NPC206641
Intermediate Similarity	0.7602	NPC208651
Intermediate Similarity	0.7596	NPC65489
Intermediate Similarity	0.7594	NPC472392
Intermediate Similarity	0.7594	NPC3474
Intermediate Similarity	0.7594	NPC472375
Intermediate Similarity	0.7586	NPC470336
Intermediate Similarity	0.7586	NPC98776
Intermediate Similarity	0.7586	NPC470335
Intermediate Similarity	0.7586	NPC199357
Intermediate Similarity	0.7585	NPC470416
Intermediate Similarity	0.7585	NPC75574
Intermediate Similarity	0.7574	NPC469344
Intermediate Similarity	0.7574	NPC76047
Intermediate Similarity	0.7562	NPC63470
Intermediate Similarity	0.7561	NPC477683
Intermediate Similarity	0.7561	NPC477682
Intermediate Similarity	0.755	NPC478026
Intermediate Similarity	0.7549	NPC63105
Intermediate Similarity	0.7549	NPC474345
Intermediate Similarity	0.7537	NPC217822
Intermediate Similarity	0.7537	NPC11847
Intermediate Similarity	0.7537	NPC221288
Intermediate Similarity	0.7537	NPC101399
Intermediate Similarity	0.7536	NPC475148
Intermediate Similarity	0.7536	NPC36138
Intermediate Similarity	0.7536	NPC36607
Intermediate Similarity	0.7536	NPC475656
Intermediate Similarity	0.7525	NPC473096
Intermediate Similarity	0.7525	NPC473095
Intermediate Similarity	0.7525	NPC137460
Intermediate Similarity	0.7524	NPC472721
Intermediate Similarity	0.7524	NPC472720
Intermediate Similarity	0.7524	NPC31208
Intermediate Similarity	0.7524	NPC93065
Intermediate Similarity	0.7524	NPC160543
Intermediate Similarity	0.7524	NPC472724
Intermediate Similarity	0.7524	NPC469652
Intermediate Similarity	0.7524	NPC469816
Intermediate Similarity	0.7524	NPC212290
Intermediate Similarity	0.7524	NPC469815
Intermediate Similarity	0.7523	NPC174140
Intermediate Similarity	0.7512	NPC477835
Intermediate Similarity	0.7512	NPC232818
Intermediate Similarity	0.7512	NPC189312
Intermediate Similarity	0.7512	NPC469649
Intermediate Similarity	0.7512	NPC475179
Intermediate Similarity	0.7512	NPC260521
Intermediate Similarity	0.7512	NPC314489

Drug Structure

NPD8155 OpenBabel08211713002D 57 62 0 0 1 0 0 0 0 0999 V2000 -3.0179 8.4674 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 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 8.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 8.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 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 -7.7942 1.5000 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 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 7.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 -0.8660 2.5000 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 -0.4483 4.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 1 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 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 -4.3301 1.5000 0.0000 C 0 0 1 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 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7071 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 6.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 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 -0.0000 1.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -1.5000 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 -0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 6.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 3.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 5.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 2.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 25 2 0 0 0 0 14 28 1 0 0 0 0 15 24 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 17 26 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 27 1 0 0 0 0 19 50 1 0 0 0 0 20 2 1 6 0 0 0 20 34 1 0 0 0 0 20 51 1 0 0 0 0 22 30 2 0 0 0 0 22 35 1 0 0 0 0 23 31 1 0 0 0 0 23 36 2 0 0 0 0 24 34 1 0 0 0 0 24 40 1 6 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 26 31 1 0 0 0 0 26 52 1 1 0 0 0 27 41 2 0 0 0 0 28 42 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 1 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 43 1 6 0 0 0 35 44 2 0 0 0 0 36 45 1 0 0 0 0 37 46 2 0 0 0 0 38 47 1 0 0 0 0 39 27 1 6 0 0 0 39 48 1 0 0 0 0 40 53 1 0 0 0 0 43 54 1 0 0 0 0 45 55 1 0 0 0 0 47 56 1 0 0 0 0 48 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000159
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	127201
ChEBI
CAS Number

Drug Properties

Molecular Weight	717.28
ALogP	-4.1984
MLogP	4.32
XLogP	3.321
HDA	10
HBD	5
Rotatable Bonds	20
TPSA	198.15
RO5 Violation	1