NPASS drugs

Drug Information

Drug ID:	NPD8056
Drug Name:
Molecular Formula:	C37H42F2N8O4
Canonical SMILES:	CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OCC1COC(C1)(Cn1cncn1)c1ccc(cc1F)F)[C@@H](O)C
Standard InCHI:	InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37?/m0/s1
Standard InCHIKey:	RAGOYPUPXAKGKH-OOIPBDCISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8056

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	390
0.1-0.2	1795
0.2-0.3	9965
0.3-0.4	5951
0.4-0.5	10263
0.5-0.6	2431
0.6-0.7	93
0.7-0.8	1
0.8-0.85	1
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	0.8355	NPC228206
Intermediate Similarity	0.7004	NPC471614
Remote Similarity	0.6851	NPC242923
Remote Similarity	0.6721	NPC160666
Remote Similarity	0.6653	NPC308906
Remote Similarity	0.6653	NPC285343
Remote Similarity	0.6575	NPC85482
Remote Similarity	0.6534	NPC220852
Remote Similarity	0.6522	NPC28945
Remote Similarity	0.6495	NPC315257
Remote Similarity	0.6459	NPC477795
Remote Similarity	0.6459	NPC477796
Remote Similarity	0.6459	NPC477805
Remote Similarity	0.6459	NPC477806
Remote Similarity	0.6429	NPC472111
Remote Similarity	0.6422	NPC280638
Remote Similarity	0.6353	NPC478006
Remote Similarity	0.6332	NPC75179
Remote Similarity	0.631	NPC478010
Remote Similarity	0.631	NPC478009
Remote Similarity	0.6301	NPC230942
Remote Similarity	0.6301	NPC315498
Remote Similarity	0.6286	NPC477633
Remote Similarity	0.6281	NPC469589
Remote Similarity	0.6273	NPC315467
Remote Similarity	0.6264	NPC314882
Remote Similarity	0.626	NPC234772
Remote Similarity	0.625	NPC250178
Remote Similarity	0.625	NPC470484
Remote Similarity	0.6245	NPC473006
Remote Similarity	0.6244	NPC254700
Remote Similarity	0.6235	NPC12100
Remote Similarity	0.6234	NPC311357
Remote Similarity	0.6234	NPC52801
Remote Similarity	0.6189	NPC56271
Remote Similarity	0.6183	NPC47059
Remote Similarity	0.6183	NPC472434
Remote Similarity	0.6183	NPC118832
Remote Similarity	0.6183	NPC264166
Remote Similarity	0.6183	NPC165349
Remote Similarity	0.6183	NPC274291
Remote Similarity	0.6183	NPC329708
Remote Similarity	0.6151	NPC127178
Remote Similarity	0.6128	NPC204970
Remote Similarity	0.612	NPC288110
Remote Similarity	0.612	NPC136924
Remote Similarity	0.612	NPC219397
Remote Similarity	0.6118	NPC315822
Remote Similarity	0.6111	NPC46970
Remote Similarity	0.61	NPC473005
Remote Similarity	0.6099	NPC70172
Remote Similarity	0.6094	NPC326363
Remote Similarity	0.6092	NPC472542
Remote Similarity	0.6092	NPC472541
Remote Similarity	0.6087	NPC130570
Remote Similarity	0.6085	NPC180504
Remote Similarity	0.6083	NPC138830
Remote Similarity	0.608	NPC469594
Remote Similarity	0.6079	NPC478012
Remote Similarity	0.6079	NPC478011
Remote Similarity	0.6078	NPC323244
Remote Similarity	0.6074	NPC473460
Remote Similarity	0.6074	NPC475774
Remote Similarity	0.6068	NPC217294
Remote Similarity	0.6063	NPC125597
Remote Similarity	0.6062	NPC325976
Remote Similarity	0.6058	NPC314056
Remote Similarity	0.6057	NPC477634
Remote Similarity	0.6057	NPC314176
Remote Similarity	0.6056	NPC37957
Remote Similarity	0.6056	NPC313804
Remote Similarity	0.6056	NPC315804
Remote Similarity	0.6054	NPC474183
Remote Similarity	0.6052	NPC472436
Remote Similarity	0.605	NPC472540
Remote Similarity	0.605	NPC470787
Remote Similarity	0.605	NPC472539
Remote Similarity	0.6048	NPC469592
Remote Similarity	0.6048	NPC471080
Remote Similarity	0.6047	NPC328924
Remote Similarity	0.6043	NPC174629
Remote Similarity	0.604	NPC15384
Remote Similarity	0.604	NPC244425
Remote Similarity	0.6032	NPC132642
Remote Similarity	0.6019	NPC245974
Remote Similarity	0.6017	NPC470483
Remote Similarity	0.6016	NPC473458
Remote Similarity	0.6016	NPC248601
Remote Similarity	0.6016	NPC186351
Remote Similarity	0.6015	NPC472068
Remote Similarity	0.6008	NPC472098
Remote Similarity	0.6008	NPC471603
Remote Similarity	0.6008	NPC99891
Remote Similarity	0.6	NPC247298
Remote Similarity	0.6	NPC477186
Remote Similarity	0.5993	NPC478013
Remote Similarity	0.5992	NPC108826
Remote Similarity	0.5992	NPC290689
Remote Similarity	0.5985	NPC171393
Remote Similarity	0.5985	NPC295452
Remote Similarity	0.5984	NPC14339
Remote Similarity	0.5976	NPC285192
Remote Similarity	0.5976	NPC476465
Remote Similarity	0.5976	NPC82548
Remote Similarity	0.5976	NPC471197
Remote Similarity	0.5976	NPC238945
Remote Similarity	0.5975	NPC473569
Remote Similarity	0.597	NPC472067
Remote Similarity	0.597	NPC472066
Remote Similarity	0.597	NPC472031
Remote Similarity	0.5966	NPC470485
Remote Similarity	0.5957	NPC21425
Remote Similarity	0.5952	NPC471198
Remote Similarity	0.5951	NPC471561
Remote Similarity	0.5951	NPC477160
Remote Similarity	0.595	NPC25897
Remote Similarity	0.5945	NPC473317
Remote Similarity	0.5941	NPC472435
Remote Similarity	0.5939	NPC160113
Remote Similarity	0.5939	NPC476220
Remote Similarity	0.5938	NPC35761
Remote Similarity	0.5936	NPC472789
Remote Similarity	0.5935	NPC478075
Remote Similarity	0.5932	NPC30540
Remote Similarity	0.5932	NPC301501
Remote Similarity	0.5932	NPC470785
Remote Similarity	0.5932	NPC470784
Remote Similarity	0.593	NPC476997
Remote Similarity	0.593	NPC314954
Remote Similarity	0.593	NPC237978
Remote Similarity	0.5929	NPC153923
Remote Similarity	0.5927	NPC14390
Remote Similarity	0.5926	NPC54537
Remote Similarity	0.5924	NPC473004
Remote Similarity	0.5924	NPC79213
Remote Similarity	0.5923	NPC469554
Remote Similarity	0.5923	NPC469831
Remote Similarity	0.5923	NPC98197
Remote Similarity	0.5918	NPC473422
Remote Similarity	0.5917	NPC473053
Remote Similarity	0.5916	NPC295228
Remote Similarity	0.5914	NPC319232
Remote Similarity	0.5914	NPC24370
Remote Similarity	0.5911	NPC477635
Remote Similarity	0.5911	NPC477630
Remote Similarity	0.5907	NPC476996
Remote Similarity	0.5907	NPC476998
Remote Similarity	0.5906	NPC477533
Remote Similarity	0.59	NPC255800
Remote Similarity	0.59	NPC96584
Remote Similarity	0.59	NPC141053
Remote Similarity	0.5898	NPC64216
Remote Similarity	0.5894	NPC184680
Remote Similarity	0.5891	NPC110151
Remote Similarity	0.5891	NPC248903
Remote Similarity	0.5891	NPC471513
Remote Similarity	0.5891	NPC157931
Remote Similarity	0.5889	NPC133609
Remote Similarity	0.5889	NPC467439
Remote Similarity	0.5887	NPC81175
Remote Similarity	0.5885	NPC201508
Remote Similarity	0.5885	NPC67904
Remote Similarity	0.5885	NPC476999
Remote Similarity	0.5882	NPC473378
Remote Similarity	0.5882	NPC17305
Remote Similarity	0.5882	NPC473407
Remote Similarity	0.5882	NPC46259
Remote Similarity	0.588	NPC127996
Remote Similarity	0.5878	NPC295548
Remote Similarity	0.5875	NPC198401
Remote Similarity	0.587	NPC472538
Remote Similarity	0.5869	NPC476994
Remote Similarity	0.5867	NPC189079
Remote Similarity	0.5867	NPC85651
Remote Similarity	0.5866	NPC222046
Remote Similarity	0.5865	NPC39092
Remote Similarity	0.5865	NPC469452
Remote Similarity	0.5863	NPC5145
Remote Similarity	0.5859	NPC148124
Remote Similarity	0.5859	NPC233650
Remote Similarity	0.5859	NPC280272
Remote Similarity	0.5857	NPC471663
Remote Similarity	0.5857	NPC478074
Remote Similarity	0.5853	NPC26928
Remote Similarity	0.5853	NPC2497
Remote Similarity	0.5853	NPC103687
Remote Similarity	0.5853	NPC132631
Remote Similarity	0.5851	NPC162653
Remote Similarity	0.5849	NPC476258
Remote Similarity	0.5849	NPC304837
Remote Similarity	0.5847	NPC205926
Remote Similarity	0.5847	NPC287208
Remote Similarity	0.5846	NPC477397
Remote Similarity	0.5846	NPC329982
Remote Similarity	0.5846	NPC115595
Remote Similarity	0.5843	NPC318525
Remote Similarity	0.5843	NPC10653
Remote Similarity	0.584	NPC474059
Remote Similarity	0.584	NPC323752
Remote Similarity	0.584	NPC320968

Drug Structure

NPD8056 OpenBabel08211712032D 52 58 0 0 1 0 0 0 0 0999 V2000 -0.2257 -2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2316 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1270 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5090 0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4180 4.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7999 4.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0225 2.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7826 4.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7826 3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -1.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6090 4.7024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.4225 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2135 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4045 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1090 3.1636 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5271 -0.8145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4909 1.9880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.3704 3.8446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8315 4.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 4.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8315 3.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -0.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 6.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1090 3.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 -0.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 4 13 2 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 2 0 0 0 0 6 8 2 0 0 0 0 6 29 1 0 0 0 0 7 31 2 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 30 2 0 0 0 0 10 12 2 0 0 0 0 10 30 1 0 0 0 0 11 32 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 44 1 0 0 0 0 18 28 2 0 0 0 0 18 34 1 0 0 0 0 19 27 1 0 0 0 0 19 37 1 0 0 0 0 20 27 1 0 0 0 0 20 50 1 0 0 0 0 21 27 1 0 0 0 0 21 51 1 0 0 0 0 22 37 1 0 0 0 0 22 45 1 0 0 0 0 23 40 1 0 0 0 0 23 41 2 0 0 0 0 24 40 2 0 0 0 0 24 45 1 0 0 0 0 25 42 2 0 0 0 0 25 46 1 0 0 0 0 26 2 1 6 0 0 0 26 35 1 0 0 0 0 26 48 1 0 0 0 0 28 38 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 46 1 0 0 0 0 32 50 1 0 0 0 0 33 34 2 0 0 0 0 33 37 1 0 0 0 0 34 39 1 0 0 0 0 35 3 1 1 0 0 0 35 47 1 0 0 0 0 36 46 1 0 0 0 0 36 47 1 0 0 0 0 36 49 2 0 0 0 0 37 51 1 0 0 0 0 41 45 1 0 0 0 0 42 47 1 0 0 0 0 48 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001101
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	21309251
ChEBI
CAS Number

Drug Properties

Molecular Weight	700.33
ALogP	-1.165
MLogP	3.99
XLogP	5.835
HDA	11
HBD	1
Rotatable Bonds	17
TPSA	111.79
RO5 Violation	3