NPASS drugs

Drug Information

Drug ID:	NPD8240
Drug Name:	WIN-64821
Molecular Formula:	C40H36N6O4
Canonical SMILES:	OC1=N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1([C@@H]2Nc2c1cccc2)[C@]12C[C@@H]3N([C@H]1Nc1c2cccc1)C(=O)[C@@H](N=C3O)Cc1ccccc1
Standard InCHI:	InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40-/m0/s1
Standard InCHIKey:	ZEANERNKMXBETI-BJHDJDSNSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8240

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	295
0.1-0.2	1417
0.2-0.3	8457
0.3-0.4	15136
0.4-0.5	3135
0.5-0.6	1847
0.6-0.7	526
0.7-0.8	70
0.8-0.85	5
0.85-0.9	0
0.9-0.95	1
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	1.0	NPC276430
High Similarity	0.9474	NPC307396
Intermediate Similarity	0.848	NPC68650
Intermediate Similarity	0.8409	NPC242269
Intermediate Similarity	0.8158	NPC106118
Intermediate Similarity	0.8148	NPC471199
Intermediate Similarity	0.8103	NPC276085
Intermediate Similarity	0.796	NPC477715
Intermediate Similarity	0.7833	NPC477714
Intermediate Similarity	0.7817	NPC225400
Intermediate Similarity	0.7778	NPC471155
Intermediate Similarity	0.7778	NPC472538
Intermediate Similarity	0.7778	NPC470786
Intermediate Similarity	0.774	NPC222029
Intermediate Similarity	0.7739	NPC270241
Intermediate Similarity	0.7739	NPC471945
Intermediate Similarity	0.7739	NPC471950
Intermediate Similarity	0.7739	NPC475259
Intermediate Similarity	0.7716	NPC477179
Intermediate Similarity	0.77	NPC471951
Intermediate Similarity	0.77	NPC471946
Intermediate Similarity	0.7677	NPC254850
Intermediate Similarity	0.7677	NPC477180
Intermediate Similarity	0.7677	NPC477178
Intermediate Similarity	0.7677	NPC477181
Intermediate Similarity	0.765	NPC470491
Intermediate Similarity	0.765	NPC355
Intermediate Similarity	0.7644	NPC128582
Intermediate Similarity	0.7638	NPC477174
Intermediate Similarity	0.7638	NPC477173
Intermediate Similarity	0.7638	NPC470490
Intermediate Similarity	0.76	NPC470488
Intermediate Similarity	0.7598	NPC473003
Intermediate Similarity	0.7574	NPC191817
Intermediate Similarity	0.7574	NPC475359
Intermediate Similarity	0.7542	NPC104345
Intermediate Similarity	0.7487	NPC471436
Intermediate Similarity	0.745	NPC295548
Intermediate Similarity	0.7404	NPC248601
Intermediate Similarity	0.7394	NPC473001
Intermediate Similarity	0.7351	NPC469904
Intermediate Similarity	0.7318	NPC473002
Intermediate Similarity	0.7308	NPC469902
Intermediate Similarity	0.7287	NPC475097
Intermediate Similarity	0.7263	NPC66936
Intermediate Similarity	0.7258	NPC63047
Intermediate Similarity	0.7258	NPC475248
Intermediate Similarity	0.7241	NPC470489
Intermediate Similarity	0.7234	NPC285622
Intermediate Similarity	0.722	NPC71238
Intermediate Similarity	0.7182	NPC469903
Intermediate Similarity	0.7171	NPC54420
Intermediate Similarity	0.7143	NPC473743
Intermediate Similarity	0.7136	NPC285192
Intermediate Similarity	0.7136	NPC474896
Intermediate Similarity	0.7135	NPC91179
Intermediate Similarity	0.7135	NPC286994
Intermediate Similarity	0.7115	NPC54981
Intermediate Similarity	0.7114	NPC171317
Intermediate Similarity	0.7109	NPC471197
Intermediate Similarity	0.7103	NPC31097
Intermediate Similarity	0.7101	NPC162860
Intermediate Similarity	0.7089	NPC272174
Intermediate Similarity	0.7077	NPC259626
Intermediate Similarity	0.7075	NPC471198
Intermediate Similarity	0.7048	NPC471663
Intermediate Similarity	0.7032	NPC475859
Intermediate Similarity	0.7032	NPC475969
Intermediate Similarity	0.7026	NPC2933
Intermediate Similarity	0.7019	NPC107077
Intermediate Similarity	0.7019	NPC223791
Intermediate Similarity	0.7015	NPC470787
Intermediate Similarity	0.7015	NPC472540
Intermediate Similarity	0.7015	NPC472539
Intermediate Similarity	0.7014	NPC478157
Intermediate Similarity	0.7005	NPC17059
Intermediate Similarity	0.7	NPC75634
Remote Similarity	0.699	NPC473376
Remote Similarity	0.6989	NPC309531
Remote Similarity	0.6989	NPC472102
Remote Similarity	0.6986	NPC470730
Remote Similarity	0.6986	NPC477175
Remote Similarity	0.698	NPC472541
Remote Similarity	0.698	NPC472542
Remote Similarity	0.6974	NPC256288
Remote Similarity	0.697	NPC213629
Remote Similarity	0.6961	NPC109787
Remote Similarity	0.6959	NPC200589
Remote Similarity	0.6955	NPC474877
Remote Similarity	0.6941	NPC145754
Remote Similarity	0.6938	NPC478158
Remote Similarity	0.6935	NPC471122
Remote Similarity	0.6923	NPC165743
Remote Similarity	0.6919	NPC229484
Remote Similarity	0.6909	NPC470729
Remote Similarity	0.6909	NPC69843
Remote Similarity	0.6909	NPC477176
Remote Similarity	0.6908	NPC329833
Remote Similarity	0.6906	NPC254798
Remote Similarity	0.6901	NPC470731
Remote Similarity	0.6897	NPC162440
Remote Similarity	0.6892	NPC63279
Remote Similarity	0.6884	NPC292675
Remote Similarity	0.6882	NPC469898
Remote Similarity	0.6878	NPC471124
Remote Similarity	0.6878	NPC477177
Remote Similarity	0.6875	NPC471191
Remote Similarity	0.6872	NPC72956
Remote Similarity	0.6869	NPC473615
Remote Similarity	0.6864	NPC191382
Remote Similarity	0.6864	NPC56109
Remote Similarity	0.6861	NPC325976
Remote Similarity	0.6861	NPC297642
Remote Similarity	0.684	NPC75726
Remote Similarity	0.684	NPC471193
Remote Similarity	0.684	NPC31385
Remote Similarity	0.684	NPC153980
Remote Similarity	0.684	NPC110602
Remote Similarity	0.684	NPC6865
Remote Similarity	0.684	NPC471194
Remote Similarity	0.6828	NPC324850
Remote Similarity	0.6822	NPC470732
Remote Similarity	0.6821	NPC255447
Remote Similarity	0.6802	NPC111428
Remote Similarity	0.6791	NPC244425
Remote Similarity	0.6791	NPC15384
Remote Similarity	0.6784	NPC94752
Remote Similarity	0.6772	NPC472117
Remote Similarity	0.6757	NPC326363
Remote Similarity	0.6756	NPC478028
Remote Similarity	0.6754	NPC214960
Remote Similarity	0.6754	NPC279527
Remote Similarity	0.6744	NPC471192
Remote Similarity	0.6729	NPC54744
Remote Similarity	0.6727	NPC19170
Remote Similarity	0.6723	NPC471123
Remote Similarity	0.6716	NPC321708
Remote Similarity	0.6714	NPC320968
Remote Similarity	0.6712	NPC312942
Remote Similarity	0.6712	NPC297862
Remote Similarity	0.6712	NPC327095
Remote Similarity	0.6705	NPC473322
Remote Similarity	0.6701	NPC39822
Remote Similarity	0.6699	NPC473640
Remote Similarity	0.6696	NPC478029
Remote Similarity	0.6684	NPC14849
Remote Similarity	0.6684	NPC469741
Remote Similarity	0.6683	NPC228835
Remote Similarity	0.6683	NPC475506
Remote Similarity	0.6682	NPC40455
Remote Similarity	0.6667	NPC328611
Remote Similarity	0.6667	NPC100321
Remote Similarity	0.6667	NPC293917
Remote Similarity	0.6652	NPC28945
Remote Similarity	0.6651	NPC155143
Remote Similarity	0.665	NPC473763
Remote Similarity	0.665	NPC131450
Remote Similarity	0.665	NPC147298
Remote Similarity	0.665	NPC117244
Remote Similarity	0.665	NPC182057
Remote Similarity	0.6649	NPC189116
Remote Similarity	0.6636	NPC155444
Remote Similarity	0.6633	NPC469900
Remote Similarity	0.6632	NPC473000
Remote Similarity	0.6624	NPC14812
Remote Similarity	0.6615	NPC472106
Remote Similarity	0.6615	NPC473880
Remote Similarity	0.6613	NPC206592
Remote Similarity	0.6599	NPC59269
Remote Similarity	0.6597	NPC282339
Remote Similarity	0.6597	NPC472120
Remote Similarity	0.6597	NPC472101
Remote Similarity	0.6597	NPC99632
Remote Similarity	0.6582	NPC248862
Remote Similarity	0.6582	NPC470548
Remote Similarity	0.658	NPC141957
Remote Similarity	0.6579	NPC36495
Remote Similarity	0.6579	NPC469901
Remote Similarity	0.6579	NPC154478
Remote Similarity	0.6578	NPC117032
Remote Similarity	0.6566	NPC11126
Remote Similarity	0.6561	NPC84317
Remote Similarity	0.6556	NPC469560
Remote Similarity	0.6545	NPC225319
Remote Similarity	0.6543	NPC295021
Remote Similarity	0.6541	NPC469740
Remote Similarity	0.6532	NPC476817
Remote Similarity	0.653	NPC281049
Remote Similarity	0.6528	NPC475420
Remote Similarity	0.6526	NPC123241
Remote Similarity	0.652	NPC471196
Remote Similarity	0.652	NPC471195
Remote Similarity	0.6517	NPC472294
Remote Similarity	0.6515	NPC15573
Remote Similarity	0.6515	NPC217372
Remote Similarity	0.6515	NPC183662
Remote Similarity	0.6513	NPC472118
Remote Similarity	0.6512	NPC475422
Remote Similarity	0.651	NPC133470
Remote Similarity	0.651	NPC289776

Drug Structure

NPD8240 OpenBabel08211713002D 54 63 0 0 1 0 0 0 0 0999 V2000 -1.4738 -4.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2604 2.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 -3.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -3.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2398 1.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5397 3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 2.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 3.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 -1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4985 2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7984 3.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 0.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 2.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 -1.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0974 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 -0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 -2.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6149 2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 0.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -1.2337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9556 2.1972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7123 -0.4112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3558 1.9047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7123 -1.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.8134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4559 0.5928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4131 0.8047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6656 0.7846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.6449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4290 2.8168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 1.6265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -0.2180 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 5.8824 1.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 -1.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 3.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 0.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 0.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 2.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4158 -0.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 -2.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 4.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 17 27 2 0 0 0 0 18 28 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 19 1 1 0 0 0 29 35 1 0 0 0 0 29 41 1 0 0 0 0 30 20 1 1 0 0 0 30 36 1 0 0 0 0 30 42 1 0 0 0 0 31 21 1 1 0 0 0 31 33 1 0 0 0 0 31 45 1 0 0 0 0 32 22 1 1 0 0 0 32 34 1 0 0 0 0 32 46 1 0 0 0 0 33 41 2 0 0 0 0 33 47 1 0 0 0 0 34 42 2 0 0 0 0 34 48 1 0 0 0 0 35 45 1 0 0 0 0 35 49 2 0 0 0 0 36 46 1 0 0 0 0 36 50 2 0 0 0 0 37 39 1 6 0 0 0 37 43 1 0 0 0 0 37 45 1 0 0 0 0 38 40 1 1 0 0 0 38 44 1 0 0 0 0 38 46 1 0 0 0 0 39 21 1 1 0 0 0 39 40 1 0 0 0 0 40 22 1 1 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 47 53 1 0 0 0 0 48 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016402
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	664.28
ALogP	-3.1276
MLogP	4.76
XLogP	9.234
HDA	10
HBD	4
Rotatable Bonds	7
TPSA	129.86
RO5 Violation	1