NPASS drugs

Drug Information

Drug ID:	NPD8239
Drug Name:
Molecular Formula:	C40H35N2O6P
Canonical SMILES:	OP(=O)(C(c1cccc2c1cccc2)C(=O)c1cc2ccccc2cc1C(=O)N(C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)C)O
Standard InCHI:	InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)
Standard InCHIKey:	XUJQPDQURBZEGJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8239

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	174
0.1-0.2	1258
0.2-0.3	5224
0.3-0.4	12216
0.4-0.5	10235
0.5-0.6	1691
0.6-0.7	88
0.7-0.8	4
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	0.75	NPC79698
Intermediate Similarity	0.7432	NPC473962
Intermediate Similarity	0.7248	NPC126458
Intermediate Similarity	0.7059	NPC167336
Remote Similarity	0.6835	NPC55529
Remote Similarity	0.6806	NPC473573
Remote Similarity	0.6803	NPC27833
Remote Similarity	0.6736	NPC246904
Remote Similarity	0.6691	NPC473418
Remote Similarity	0.6686	NPC73644
Remote Similarity	0.6623	NPC179224
Remote Similarity	0.6594	NPC239854
Remote Similarity	0.6591	NPC475427
Remote Similarity	0.6496	NPC49994
Remote Similarity	0.6444	NPC289883
Remote Similarity	0.6403	NPC476993
Remote Similarity	0.64	NPC475248
Remote Similarity	0.64	NPC63047
Remote Similarity	0.6397	NPC472880
Remote Similarity	0.6316	NPC314192
Remote Similarity	0.6312	NPC472691
Remote Similarity	0.6312	NPC475939
Remote Similarity	0.6312	NPC474866
Remote Similarity	0.6312	NPC471829
Remote Similarity	0.6299	NPC285394
Remote Similarity	0.6296	NPC470926
Remote Similarity	0.6291	NPC226143
Remote Similarity	0.6286	NPC472879
Remote Similarity	0.6265	NPC313850
Remote Similarity	0.6259	NPC134882
Remote Similarity	0.625	NPC155232
Remote Similarity	0.6232	NPC219573
Remote Similarity	0.6232	NPC185208
Remote Similarity	0.6222	NPC19256
Remote Similarity	0.6222	NPC277277
Remote Similarity	0.6218	NPC136453
Remote Similarity	0.6215	NPC473484
Remote Similarity	0.6209	NPC286994
Remote Similarity	0.6207	NPC470252
Remote Similarity	0.6204	NPC238219
Remote Similarity	0.6188	NPC256935
Remote Similarity	0.6187	NPC239185
Remote Similarity	0.6187	NPC265220
Remote Similarity	0.6178	NPC105114
Remote Similarity	0.6178	NPC239990
Remote Similarity	0.6178	NPC89923
Remote Similarity	0.6178	NPC71933
Remote Similarity	0.6178	NPC152850
Remote Similarity	0.6176	NPC284475
Remote Similarity	0.617	NPC109514
Remote Similarity	0.6159	NPC260233
Remote Similarity	0.6159	NPC256452
Remote Similarity	0.6143	NPC75724
Remote Similarity	0.6139	NPC473322
Remote Similarity	0.6139	NPC111428
Remote Similarity	0.6135	NPC316906
Remote Similarity	0.6131	NPC59677
Remote Similarity	0.6131	NPC188844
Remote Similarity	0.6131	NPC246412
Remote Similarity	0.6131	NPC1682
Remote Similarity	0.6131	NPC153885
Remote Similarity	0.6124	NPC471651
Remote Similarity	0.6115	NPC119326
Remote Similarity	0.6111	NPC474695
Remote Similarity	0.6104	NPC257490
Remote Similarity	0.6103	NPC173413
Remote Similarity	0.609	NPC192533
Remote Similarity	0.6087	NPC313663
Remote Similarity	0.6082	NPC66936
Remote Similarity	0.6081	NPC186128
Remote Similarity	0.608	NPC469741
Remote Similarity	0.6074	NPC267262
Remote Similarity	0.6069	NPC45033
Remote Similarity	0.6062	NPC255447
Remote Similarity	0.6062	NPC157311
Remote Similarity	0.6058	NPC133461
Remote Similarity	0.6049	NPC266425
Remote Similarity	0.6039	NPC258531
Remote Similarity	0.6039	NPC112373
Remote Similarity	0.6039	NPC161956
Remote Similarity	0.6032	NPC313293
Remote Similarity	0.6029	NPC418308
Remote Similarity	0.6025	NPC44805
Remote Similarity	0.6025	NPC8761
Remote Similarity	0.6014	NPC323420
Remote Similarity	0.6013	NPC470546
Remote Similarity	0.6013	NPC220698
Remote Similarity	0.6	NPC104345
Remote Similarity	0.6	NPC67377
Remote Similarity	0.6	NPC69057
Remote Similarity	0.6	NPC17497
Remote Similarity	0.6	NPC305602
Remote Similarity	0.5987	NPC239357
Remote Similarity	0.5979	NPC477998
Remote Similarity	0.5974	NPC177684
Remote Similarity	0.5974	NPC291962
Remote Similarity	0.5963	NPC120251
Remote Similarity	0.596	NPC33742
Remote Similarity	0.5956	NPC157778
Remote Similarity	0.5948	NPC470545
Remote Similarity	0.5935	NPC472680
Remote Similarity	0.5935	NPC472679
Remote Similarity	0.5934	NPC242269
Remote Similarity	0.5933	NPC470253
Remote Similarity	0.5929	NPC329430
Remote Similarity	0.5926	NPC307
Remote Similarity	0.5926	NPC257390
Remote Similarity	0.5926	NPC160339
Remote Similarity	0.5918	NPC472696
Remote Similarity	0.5918	NPC472695
Remote Similarity	0.5918	NPC472683
Remote Similarity	0.5918	NPC472701
Remote Similarity	0.5909	NPC318173
Remote Similarity	0.5906	NPC265513
Remote Similarity	0.5904	NPC83214
Remote Similarity	0.5904	NPC153007
Remote Similarity	0.5902	NPC38964
Remote Similarity	0.5894	NPC276949
Remote Similarity	0.5894	NPC35850
Remote Similarity	0.5886	NPC318067
Remote Similarity	0.5882	NPC470205
Remote Similarity	0.5882	NPC43945
Remote Similarity	0.5882	NPC470544
Remote Similarity	0.5871	NPC202015
Remote Similarity	0.5868	NPC130251
Remote Similarity	0.5868	NPC315051
Remote Similarity	0.5862	NPC117032
Remote Similarity	0.5862	NPC247976
Remote Similarity	0.586	NPC39818
Remote Similarity	0.586	NPC268534
Remote Similarity	0.5857	NPC291070
Remote Similarity	0.5857	NPC246757
Remote Similarity	0.5854	NPC474473
Remote Similarity	0.585	NPC100767
Remote Similarity	0.585	NPC472699
Remote Similarity	0.585	NPC472700
Remote Similarity	0.5849	NPC470343
Remote Similarity	0.5849	NPC472244
Remote Similarity	0.5848	NPC473541
Remote Similarity	0.5845	NPC82056
Remote Similarity	0.5839	NPC150863
Remote Similarity	0.5833	NPC200964
Remote Similarity	0.5833	NPC474582
Remote Similarity	0.5828	NPC93287
Remote Similarity	0.5827	NPC103346
Remote Similarity	0.5824	NPC476749
Remote Similarity	0.5822	NPC329282
Remote Similarity	0.5819	NPC222029
Remote Similarity	0.5818	NPC300299
Remote Similarity	0.5818	NPC473360
Remote Similarity	0.5808	NPC469560
Remote Similarity	0.5802	NPC314431
Remote Similarity	0.5802	NPC472245
Remote Similarity	0.5802	NPC280807
Remote Similarity	0.5802	NPC200589
Remote Similarity	0.58	NPC143173
Remote Similarity	0.5798	NPC99723
Remote Similarity	0.5797	NPC298115
Remote Similarity	0.5789	NPC471721
Remote Similarity	0.5786	NPC22746
Remote Similarity	0.5786	NPC222466
Remote Similarity	0.5786	NPC472681
Remote Similarity	0.5784	NPC471743
Remote Similarity	0.5779	NPC469843
Remote Similarity	0.5778	NPC113056
Remote Similarity	0.5778	NPC138293
Remote Similarity	0.5776	NPC305717
Remote Similarity	0.5775	NPC222524
Remote Similarity	0.5765	NPC36607
Remote Similarity	0.5762	NPC280789
Remote Similarity	0.5762	NPC292834
Remote Similarity	0.5762	NPC218855
Remote Similarity	0.5758	NPC162417
Remote Similarity	0.5758	NPC316104
Remote Similarity	0.5754	NPC225319
Remote Similarity	0.5753	NPC202613
Remote Similarity	0.5752	NPC217111
Remote Similarity	0.5752	NPC215419
Remote Similarity	0.575	NPC101719
Remote Similarity	0.5745	NPC71140
Remote Similarity	0.5745	NPC73555
Remote Similarity	0.5741	NPC165726
Remote Similarity	0.5741	NPC213969
Remote Similarity	0.574	NPC186284
Remote Similarity	0.574	NPC471164
Remote Similarity	0.574	NPC22082
Remote Similarity	0.573	NPC470548
Remote Similarity	0.573	NPC113946
Remote Similarity	0.5724	NPC143768
Remote Similarity	0.5724	NPC471481
Remote Similarity	0.5714	NPC470317
Remote Similarity	0.5714	NPC322433
Remote Similarity	0.5714	NPC260886
Remote Similarity	0.5714	NPC279527
Remote Similarity	0.5714	NPC214960
Remote Similarity	0.5706	NPC475128
Remote Similarity	0.5704	NPC104070
Remote Similarity	0.5698	NPC19631
Remote Similarity	0.5698	NPC154478
Remote Similarity	0.5698	NPC239136

Drug Structure

NPD8239 OpenBabel08211713002D 51 57 0 0 1 0 0 0 0 0999 V2000 -2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 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 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 26 2 0 0 0 0 10 27 2 0 0 0 0 11 28 2 0 0 0 0 12 29 2 0 0 0 0 13 30 2 0 0 0 0 14 27 1 0 0 0 0 15 33 2 0 0 0 0 16 34 2 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 42 1 0 0 0 0 22 42 1 0 0 0 0 23 28 1 0 0 0 0 23 31 2 0 0 0 0 24 29 1 0 0 0 0 24 35 2 0 0 0 0 25 30 1 0 0 0 0 25 36 2 0 0 0 0 26 28 1 0 0 0 0 27 33 1 0 0 0 0 29 30 1 0 0 0 0 31 39 1 0 0 0 0 32 41 1 0 0 0 0 33 34 1 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 43 2 0 0 0 0 38 49 1 0 0 0 0 39 42 1 0 0 0 0 39 44 2 0 0 0 0 40 41 1 0 0 0 0 40 45 2 0 0 0 0 46 49 1 0 0 0 0 46 50 1 0 0 0 0 47 49 1 0 0 0 0 47 51 1 0 0 0 0 48 49 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007167
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10146470
ChEBI
CAS Number

Drug Properties

Molecular Weight	670.22
ALogP	-2.9274
MLogP	4.87
XLogP	11.171
HDA	8
HBD	2
Rotatable Bonds	12
TPSA	125.03
RO5 Violation	1