NPASS drugs

Drug Information

Drug ID:	NPD8273
Drug Name:	E-7107
Molecular Formula:	C40H66N2O9
Canonical SMILES:	CC[C@@H]([C@H]([C@H]1O[C@@H]1C[C@](/C=C/C=C(/[C@H]1OC(=O)C[C@H](O)CC[C@@]([C@H](/C=C/[C@@H]1C)OC(=O)N1CCN(CC1)C1CCCCCC1)(C)O)C)(O)C)C)O
Standard InCHI:	InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,16-17,19,28-34,36-37,43-44,47-48H,7-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1
Standard InCHIKey:	MNOMBFWMICHMKG-MGYWSNOQSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8273

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	79
0.1-0.2	429
0.2-0.3	1850
0.3-0.4	7846
0.4-0.5	14069
0.5-0.6	5840
0.6-0.7	742
0.7-0.8	35
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	0.7937	NPC156379
Intermediate Similarity	0.7937	NPC475383
Intermediate Similarity	0.7778	NPC241050
Intermediate Similarity	0.7619	NPC475642
Intermediate Similarity	0.75	NPC314282
Intermediate Similarity	0.7481	NPC314451
Intermediate Similarity	0.7481	NPC313342
Intermediate Similarity	0.7481	NPC313333
Intermediate Similarity	0.7481	NPC314512
Intermediate Similarity	0.7372	NPC99864
Intermediate Similarity	0.7299	NPC120420
Intermediate Similarity	0.7279	NPC316401
Intermediate Similarity	0.7273	NPC316133
Intermediate Similarity	0.7273	NPC318445
Intermediate Similarity	0.7222	NPC21713
Intermediate Similarity	0.7222	NPC475608
Intermediate Similarity	0.7209	NPC6531
Intermediate Similarity	0.7185	NPC329919
Intermediate Similarity	0.7185	NPC477793
Intermediate Similarity	0.7153	NPC120335
Intermediate Similarity	0.7143	NPC315783
Intermediate Similarity	0.7132	NPC30196
Intermediate Similarity	0.7121	NPC23963
Intermediate Similarity	0.7099	NPC313802
Intermediate Similarity	0.7099	NPC477515
Intermediate Similarity	0.7099	NPC314268
Intermediate Similarity	0.7099	NPC67917
Intermediate Similarity	0.7087	NPC29501
Intermediate Similarity	0.7068	NPC273185
Intermediate Similarity	0.7025	NPC161855
Intermediate Similarity	0.7023	NPC200412
Intermediate Similarity	0.7023	NPC120599
Intermediate Similarity	0.7023	NPC156336
Intermediate Similarity	0.7015	NPC314629
Intermediate Similarity	0.7009	NPC313670
Remote Similarity	0.6967	NPC475053
Remote Similarity	0.6942	NPC40812
Remote Similarity	0.6929	NPC15218
Remote Similarity	0.6917	NPC314482
Remote Similarity	0.6899	NPC1111
Remote Similarity	0.6899	NPC261750
Remote Similarity	0.6884	NPC315387
Remote Similarity	0.6884	NPC316205
Remote Similarity	0.686	NPC473291
Remote Similarity	0.6855	NPC473596
Remote Similarity	0.685	NPC55972
Remote Similarity	0.685	NPC233379
Remote Similarity	0.685	NPC327286
Remote Similarity	0.685	NPC474664
Remote Similarity	0.685	NPC14862
Remote Similarity	0.685	NPC169888
Remote Similarity	0.6794	NPC133677
Remote Similarity	0.6794	NPC67290
Remote Similarity	0.6794	NPC138303
Remote Similarity	0.6794	NPC472536
Remote Similarity	0.6794	NPC103391
Remote Similarity	0.6791	NPC477143
Remote Similarity	0.6791	NPC477140
Remote Similarity	0.6772	NPC194620
Remote Similarity	0.6772	NPC474421
Remote Similarity	0.6772	NPC72813
Remote Similarity	0.6772	NPC324327
Remote Similarity	0.6772	NPC326994
Remote Similarity	0.6769	NPC60432
Remote Similarity	0.6752	NPC477959
Remote Similarity	0.6752	NPC86005
Remote Similarity	0.6748	NPC187761
Remote Similarity	0.6748	NPC255592
Remote Similarity	0.6748	NPC83895
Remote Similarity	0.6748	NPC308567
Remote Similarity	0.6748	NPC261377
Remote Similarity	0.6746	NPC205176
Remote Similarity	0.6746	NPC74035
Remote Similarity	0.6746	NPC475676
Remote Similarity	0.6746	NPC220964
Remote Similarity	0.6746	NPC239162
Remote Similarity	0.6721	NPC195645
Remote Similarity	0.6721	NPC476315
Remote Similarity	0.6721	NPC180722
Remote Similarity	0.6721	NPC165332
Remote Similarity	0.672	NPC478156
Remote Similarity	0.672	NPC474709
Remote Similarity	0.6719	NPC308191
Remote Similarity	0.6718	NPC46269
Remote Similarity	0.6718	NPC106395
Remote Similarity	0.6695	NPC201046
Remote Similarity	0.6694	NPC472198
Remote Similarity	0.6693	NPC475802
Remote Similarity	0.6693	NPC16313
Remote Similarity	0.6693	NPC9303
Remote Similarity	0.6692	NPC287311
Remote Similarity	0.6667	NPC472199
Remote Similarity	0.6667	NPC474828
Remote Similarity	0.6667	NPC68001
Remote Similarity	0.6667	NPC474371
Remote Similarity	0.6667	NPC4620
Remote Similarity	0.6667	NPC315836
Remote Similarity	0.6667	NPC309525
Remote Similarity	0.6667	NPC73314
Remote Similarity	0.6667	NPC199831
Remote Similarity	0.6667	NPC474827
Remote Similarity	0.6667	NPC313668
Remote Similarity	0.6644	NPC315210
Remote Similarity	0.6644	NPC315848
Remote Similarity	0.6642	NPC106791
Remote Similarity	0.6642	NPC201889
Remote Similarity	0.6641	NPC474497
Remote Similarity	0.6641	NPC138757
Remote Similarity	0.6641	NPC275100
Remote Similarity	0.6641	NPC123855
Remote Similarity	0.6641	NPC76550
Remote Similarity	0.6639	NPC270013
Remote Similarity	0.6639	NPC36954
Remote Similarity	0.6639	NPC272050
Remote Similarity	0.6639	NPC14961
Remote Similarity	0.6639	NPC107476
Remote Similarity	0.6619	NPC473249
Remote Similarity	0.6619	NPC471940
Remote Similarity	0.6615	NPC161816
Remote Similarity	0.6615	NPC115257
Remote Similarity	0.6614	NPC474741
Remote Similarity	0.6613	NPC475653
Remote Similarity	0.6612	NPC320089
Remote Similarity	0.6594	NPC469494
Remote Similarity	0.6591	NPC469597
Remote Similarity	0.6589	NPC193765
Remote Similarity	0.6589	NPC473807
Remote Similarity	0.6587	NPC475091
Remote Similarity	0.6585	NPC230800
Remote Similarity	0.6585	NPC279621
Remote Similarity	0.6567	NPC471145
Remote Similarity	0.6567	NPC471146
Remote Similarity	0.6562	NPC179891
Remote Similarity	0.6562	NPC476738
Remote Similarity	0.6562	NPC476740
Remote Similarity	0.656	NPC288876
Remote Similarity	0.656	NPC474718
Remote Similarity	0.6557	NPC81386
Remote Similarity	0.6557	NPC474035
Remote Similarity	0.6557	NPC5418
Remote Similarity	0.6547	NPC471939
Remote Similarity	0.6544	NPC475003
Remote Similarity	0.6538	NPC475922
Remote Similarity	0.6535	NPC309398
Remote Similarity	0.6535	NPC475871
Remote Similarity	0.6535	NPC69171
Remote Similarity	0.6535	NPC475945
Remote Similarity	0.6535	NPC474165
Remote Similarity	0.6532	NPC120299
Remote Similarity	0.6529	NPC472197
Remote Similarity	0.6522	NPC474894
Remote Similarity	0.6516	NPC475342
Remote Similarity	0.6515	NPC317687
Remote Similarity	0.6512	NPC266514
Remote Similarity	0.6512	NPC26617
Remote Similarity	0.6512	NPC251330
Remote Similarity	0.6508	NPC316250
Remote Similarity	0.6496	NPC315188
Remote Similarity	0.6496	NPC473228
Remote Similarity	0.6496	NPC470829
Remote Similarity	0.6494	NPC314050
Remote Similarity	0.6494	NPC315809
Remote Similarity	0.6489	NPC195435
Remote Similarity	0.6489	NPC257240
Remote Similarity	0.6489	NPC477997
Remote Similarity	0.6489	NPC196073
Remote Similarity	0.6489	NPC469603
Remote Similarity	0.6484	NPC469869
Remote Similarity	0.6484	NPC64168
Remote Similarity	0.648	NPC203627
Remote Similarity	0.6475	NPC476300
Remote Similarity	0.6475	NPC478037
Remote Similarity	0.6475	NPC212486
Remote Similarity	0.6475	NPC473919
Remote Similarity	0.6475	NPC478036
Remote Similarity	0.6475	NPC475912
Remote Similarity	0.6475	NPC473709
Remote Similarity	0.6475	NPC476049
Remote Similarity	0.6471	NPC470186
Remote Similarity	0.6471	NPC474765
Remote Similarity	0.6462	NPC474099
Remote Similarity	0.6462	NPC94377
Remote Similarity	0.6462	NPC475150
Remote Similarity	0.6457	NPC472754
Remote Similarity	0.6457	NPC474747
Remote Similarity	0.6457	NPC183571
Remote Similarity	0.6457	NPC471148
Remote Similarity	0.6454	NPC236999
Remote Similarity	0.6452	NPC255410
Remote Similarity	0.6452	NPC473859
Remote Similarity	0.6447	NPC135121
Remote Similarity	0.6446	NPC476004
Remote Similarity	0.6446	NPC473448
Remote Similarity	0.6446	NPC3952
Remote Similarity	0.6446	NPC316228
Remote Similarity	0.6446	NPC474761
Remote Similarity	0.6444	NPC316325
Remote Similarity	0.6439	NPC474411
Remote Similarity	0.6439	NPC474431
Remote Similarity	0.6439	NPC297945

Drug Structure

NPD8273 OpenBabel08211713002D 55 58 0 0 1 0 0 0 0 0999 V2000 4.0603 -2.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5603 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 1.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 -2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 -3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 -3.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -2.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 -1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 -0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 0.6510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0603 -0.4489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8375 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -1.9880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0603 -0.4489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5603 1.4171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3375 1.3581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5944 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -0.3150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5603 0.4171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8375 2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 2.2831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0446 0.6510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3375 -0.3740 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.3375 1.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -2.8540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 -2.8540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 3.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 3.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 0.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 2.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -1.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -3.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9263 3.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 27 2 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 42 1 0 0 0 0 25 31 1 0 0 0 0 25 35 1 0 0 0 0 26 39 1 0 0 0 0 28 3 1 6 0 0 0 28 36 1 0 0 0 0 29 4 1 6 0 0 0 29 32 1 0 0 0 0 30 41 1 0 0 0 0 31 43 1 6 0 0 0 32 7 1 6 0 0 0 32 44 1 0 0 0 0 33 26 1 1 0 0 0 33 37 1 0 0 0 0 33 49 1 0 0 0 0 34 40 1 1 0 0 0 34 50 1 0 0 0 0 35 45 2 0 0 0 0 35 51 1 0 0 0 0 36 27 1 1 0 0 0 36 51 1 0 0 0 0 37 29 1 6 0 0 0 37 49 1 0 0 0 0 38 42 1 0 0 0 0 38 46 2 0 0 0 0 38 50 1 0 0 0 0 39 5 1 1 0 0 0 39 47 1 0 0 0 0 40 6 1 1 0 0 0 40 48 1 0 0 0 0 43 52 1 0 0 0 0 44 53 1 0 0 0 0 47 54 1 0 0 0 0 48 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010567
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	718.48
ALogP	-1.7445
MLogP	4.65
XLogP	3.783
HDA	11
HBD	4
Rotatable Bonds	22
TPSA	152.53
RO5 Violation	2