NPASS drugs

Drug Information

Drug ID:	NPD6726
Drug Name:	Dnk333
Molecular Formula:	C27H25Cl2F6N3O3
Canonical SMILES:	OC(=N[C@@H]1CCCCN=C1O)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc(c(c1)Cl)Cl
Standard InCHI:	InChI=1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1
Standard InCHIKey:	BHCJHYIMNHXLOM-WVDRJWPYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6726

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	175
0.1-0.2	1438
0.2-0.3	7092
0.3-0.4	11094
0.4-0.5	9965
0.5-0.6	1072
0.6-0.7	54
0.7-0.8	0
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
Remote Similarity	0.6892	NPC276949
Remote Similarity	0.6892	NPC35850
Remote Similarity	0.6733	NPC471318
Remote Similarity	0.6646	NPC316906
Remote Similarity	0.6644	NPC45033
Remote Similarity	0.6623	NPC33742
Remote Similarity	0.6494	NPC470545
Remote Similarity	0.6452	NPC220698
Remote Similarity	0.6452	NPC470546
Remote Similarity	0.6446	NPC122553
Remote Similarity	0.6429	NPC470544
Remote Similarity	0.6386	NPC325599
Remote Similarity	0.6339	NPC355
Remote Similarity	0.6333	NPC189116
Remote Similarity	0.6329	NPC71684
Remote Similarity	0.6327	NPC471310
Remote Similarity	0.6323	NPC239357
Remote Similarity	0.6298	NPC471130
Remote Similarity	0.6266	NPC27833
Remote Similarity	0.6258	NPC111428
Remote Similarity	0.6258	NPC473322
Remote Similarity	0.6218	NPC315276
Remote Similarity	0.6218	NPC285926
Remote Similarity	0.6218	NPC14672
Remote Similarity	0.6211	NPC285394
Remote Similarity	0.6194	NPC113099
Remote Similarity	0.6188	NPC88970
Remote Similarity	0.6182	NPC255447
Remote Similarity	0.6173	NPC101719
Remote Similarity	0.6173	NPC79698
Remote Similarity	0.6164	NPC200964
Remote Similarity	0.6159	NPC150863
Remote Similarity	0.6149	NPC478039
Remote Similarity	0.6133	NPC474559
Remote Similarity	0.6121	NPC200589
Remote Similarity	0.6114	NPC254798
Remote Similarity	0.6111	NPC22746
Remote Similarity	0.6111	NPC222466
Remote Similarity	0.6107	NPC202613
Remote Similarity	0.6093	NPC471447
Remote Similarity	0.6082	NPC472243
Remote Similarity	0.6071	NPC266425
Remote Similarity	0.6062	NPC317564
Remote Similarity	0.6056	NPC84317
Remote Similarity	0.6039	NPC319579
Remote Similarity	0.6038	NPC320656
Remote Similarity	0.6026	NPC167336
Remote Similarity	0.6024	NPC314431
Remote Similarity	0.6024	NPC280807
Remote Similarity	0.6024	NPC472245
Remote Similarity	0.6	NPC16188
Remote Similarity	0.6	NPC135121
Remote Similarity	0.6	NPC471317
Remote Similarity	0.6	NPC43755
Remote Similarity	0.5988	NPC126458
Remote Similarity	0.5976	NPC4974
Remote Similarity	0.5965	NPC132636
Remote Similarity	0.5965	NPC77992
Remote Similarity	0.5964	NPC469666
Remote Similarity	0.5954	NPC161069
Remote Similarity	0.5952	NPC325479
Remote Similarity	0.5952	NPC473962
Remote Similarity	0.5951	NPC175726
Remote Similarity	0.5951	NPC474082
Remote Similarity	0.5951	NPC6975
Remote Similarity	0.593	NPC471316
Remote Similarity	0.593	NPC153007
Remote Similarity	0.5921	NPC473418
Remote Similarity	0.592	NPC472241
Remote Similarity	0.5902	NPC154478
Remote Similarity	0.5896	NPC469426
Remote Similarity	0.5896	NPC469427
Remote Similarity	0.5893	NPC120251
Remote Similarity	0.5888	NPC471195
Remote Similarity	0.5888	NPC471196
Remote Similarity	0.5886	NPC201244
Remote Similarity	0.5886	NPC471680
Remote Similarity	0.5886	NPC477217
Remote Similarity	0.5882	NPC474804
Remote Similarity	0.5882	NPC130898
Remote Similarity	0.5882	NPC66490
Remote Similarity	0.5882	NPC474973
Remote Similarity	0.5872	NPC313694
Remote Similarity	0.5872	NPC242159
Remote Similarity	0.587	NPC73644
Remote Similarity	0.5866	NPC233702
Remote Similarity	0.5858	NPC257390
Remote Similarity	0.5852	NPC314186
Remote Similarity	0.5848	NPC293377
Remote Similarity	0.5848	NPC151706
Remote Similarity	0.5848	NPC9687
Remote Similarity	0.5848	NPC475598
Remote Similarity	0.5848	NPC474811
Remote Similarity	0.5848	NPC475318
Remote Similarity	0.5848	NPC79465
Remote Similarity	0.5848	NPC118099
Remote Similarity	0.5848	NPC49577
Remote Similarity	0.5848	NPC273907
Remote Similarity	0.5848	NPC474855
Remote Similarity	0.5848	NPC260045
Remote Similarity	0.5848	NPC90194
Remote Similarity	0.5848	NPC474787
Remote Similarity	0.5848	NPC476102
Remote Similarity	0.5848	NPC76785
Remote Similarity	0.5844	NPC55529
Remote Similarity	0.5843	NPC13470
Remote Similarity	0.5833	NPC202198
Remote Similarity	0.5828	NPC202521
Remote Similarity	0.5819	NPC138775
Remote Similarity	0.5819	NPC472242
Remote Similarity	0.5817	NPC143516
Remote Similarity	0.5808	NPC305717
Remote Similarity	0.58	NPC12730
Remote Similarity	0.5795	NPC478040
Remote Similarity	0.5795	NPC209509
Remote Similarity	0.5789	NPC248283
Remote Similarity	0.5789	NPC474473
Remote Similarity	0.5787	NPC9373
Remote Similarity	0.5787	NPC246412
Remote Similarity	0.5779	NPC92803
Remote Similarity	0.5774	NPC116057
Remote Similarity	0.5774	NPC17374
Remote Similarity	0.5773	NPC270301
Remote Similarity	0.5772	NPC311242
Remote Similarity	0.5769	NPC469903
Remote Similarity	0.5767	NPC476990
Remote Similarity	0.5767	NPC190663
Remote Similarity	0.5767	NPC80150
Remote Similarity	0.5759	NPC474584
Remote Similarity	0.5756	NPC473360
Remote Similarity	0.5756	NPC300299
Remote Similarity	0.5753	NPC191863
Remote Similarity	0.5753	NPC289776
Remote Similarity	0.5753	NPC133470
Remote Similarity	0.5749	NPC477937
Remote Similarity	0.5747	NPC83214
Remote Similarity	0.5743	NPC256452
Remote Similarity	0.5739	NPC314388
Remote Similarity	0.5739	NPC315283
Remote Similarity	0.5732	NPC313981
Remote Similarity	0.5729	NPC475607
Remote Similarity	0.5723	NPC127741
Remote Similarity	0.5722	NPC237649
Remote Similarity	0.5722	NPC300596
Remote Similarity	0.5714	NPC476989
Remote Similarity	0.5714	NPC473002
Remote Similarity	0.5714	NPC210950
Remote Similarity	0.5714	NPC269398
Remote Similarity	0.5714	NPC263493
Remote Similarity	0.5714	NPC319766
Remote Similarity	0.5714	NPC211551
Remote Similarity	0.5714	NPC476198
Remote Similarity	0.5714	NPC199738
Remote Similarity	0.5706	NPC313867
Remote Similarity	0.5706	NPC226143
Remote Similarity	0.5706	NPC130309
Remote Similarity	0.5706	NPC316008
Remote Similarity	0.5699	NPC474081
Remote Similarity	0.5698	NPC105717
Remote Similarity	0.5698	NPC324445
Remote Similarity	0.5698	NPC313352
Remote Similarity	0.5697	NPC252878
Remote Similarity	0.5697	NPC160493
Remote Similarity	0.5696	NPC475013
Remote Similarity	0.5689	NPC472244
Remote Similarity	0.5689	NPC470343
Remote Similarity	0.5686	NPC291426
Remote Similarity	0.5686	NPC164859
Remote Similarity	0.5682	NPC316202
Remote Similarity	0.5682	NPC139326
Remote Similarity	0.568	NPC472413
Remote Similarity	0.5678	NPC18890
Remote Similarity	0.5677	NPC473498
Remote Similarity	0.5677	NPC274089
Remote Similarity	0.5677	NPC191215
Remote Similarity	0.5677	NPC327481
Remote Similarity	0.5677	NPC475594
Remote Similarity	0.5676	NPC287757
Remote Similarity	0.5676	NPC471309
Remote Similarity	0.5676	NPC477887
Remote Similarity	0.5676	NPC319320
Remote Similarity	0.5676	NPC104345
Remote Similarity	0.5674	NPC262077
Remote Similarity	0.5674	NPC314358
Remote Similarity	0.5673	NPC8761
Remote Similarity	0.5673	NPC44805
Remote Similarity	0.5673	NPC207428
Remote Similarity	0.5673	NPC40364
Remote Similarity	0.5668	NPC476231
Remote Similarity	0.5667	NPC476444
Remote Similarity	0.5665	NPC473371
Remote Similarity	0.5663	NPC46427
Remote Similarity	0.5663	NPC35996
Remote Similarity	0.5659	NPC122590
Remote Similarity	0.5657	NPC238412
Remote Similarity	0.565	NPC476978
Remote Similarity	0.5647	NPC325651
Remote Similarity	0.5647	NPC300315
Remote Similarity	0.5645	NPC469902
Remote Similarity	0.5645	NPC473003

Drug Structure

NPD6726 OpenBabel08211710072D 43 45 0 0 1 0 0 0 0 0999 V2000 -4.1224 2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 2.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 3.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 2.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5865 2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 2.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5865 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 0.8226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3904 4.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 3.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -1.6774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3904 -1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 -0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9884 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 3.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4526 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 5.3226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 4.3226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2205 4.6886 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 3.8226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 4.3226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.9526 -0.0434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9526 -0.0434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.3186 1.3226 0.0000 F 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 -1.5243 -2.1774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 1.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -2.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -0.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9884 -0.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -1.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 0.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 7 20 1 0 0 0 0 8 23 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 6 1 6 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 1 0 0 0 23 37 2 3 0 0 0 23 39 1 0 0 0 0 24 36 2 0 0 0 0 24 40 1 0 0 0 0 25 38 1 0 0 0 0 25 41 2 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	623.12
ALogP	2.1285
MLogP	2.89
XLogP	7.635
HDA	6
HBD	2
Rotatable Bonds	21
TPSA	85.49
RO5 Violation	1