NPASS drugs

Drug Information

Drug ID:	NPD7658
Drug Name:	Mk-0893
Molecular Formula:	C32H27Cl2N3O4
Canonical SMILES:	COc1ccc2c(c1)ccc(c2)c1cc(nn1[C@H](c1ccc(cc1)C(=O)NCCC(=O)O)C)c1cc(Cl)cc(c1)Cl
Standard InCHI:	InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
Standard InCHIKey:	DNTVJEMGHBIUMW-IBGZPJMESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7658

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	353
0.1-0.2	1870
0.2-0.3	8411
0.3-0.4	4628
0.4-0.5	11839
0.5-0.6	3183
0.6-0.7	603
0.7-0.8	3
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	0.7266	NPC9482
Intermediate Similarity	0.7174	NPC116701
Intermediate Similarity	0.7047	NPC208522
Remote Similarity	0.6946	NPC87413
Remote Similarity	0.6926	NPC323969
Remote Similarity	0.6904	NPC470020
Remote Similarity	0.6892	NPC323198
Remote Similarity	0.6891	NPC329480
Remote Similarity	0.6877	NPC323858
Remote Similarity	0.6867	NPC471762
Remote Similarity	0.6867	NPC274640
Remote Similarity	0.6853	NPC49547
Remote Similarity	0.6849	NPC4687
Remote Similarity	0.6827	NPC157931
Remote Similarity	0.6824	NPC475816
Remote Similarity	0.6807	NPC300156
Remote Similarity	0.6802	NPC144452
Remote Similarity	0.68	NPC311906
Remote Similarity	0.68	NPC194740
Remote Similarity	0.6789	NPC472099
Remote Similarity	0.6789	NPC174760
Remote Similarity	0.6786	NPC473186
Remote Similarity	0.6776	NPC96321
Remote Similarity	0.6776	NPC473041
Remote Similarity	0.6772	NPC473187
Remote Similarity	0.6761	NPC280799
Remote Similarity	0.676	NPC74575
Remote Similarity	0.676	NPC257851
Remote Similarity	0.675	NPC39679
Remote Similarity	0.6742	NPC478083
Remote Similarity	0.6735	NPC169402
Remote Similarity	0.6733	NPC66777
Remote Similarity	0.6732	NPC475844
Remote Similarity	0.6732	NPC39370
Remote Similarity	0.673	NPC329982
Remote Similarity	0.672	NPC470018
Remote Similarity	0.6719	NPC474192
Remote Similarity	0.6719	NPC475720
Remote Similarity	0.6716	NPC132385
Remote Similarity	0.6709	NPC472193
Remote Similarity	0.6707	NPC51388
Remote Similarity	0.6707	NPC184408
Remote Similarity	0.6705	NPC478081
Remote Similarity	0.6705	NPC473540
Remote Similarity	0.668	NPC474688
Remote Similarity	0.6679	NPC472589
Remote Similarity	0.6667	NPC477066
Remote Similarity	0.6667	NPC472588
Remote Similarity	0.6653	NPC150239
Remote Similarity	0.6653	NPC319232
Remote Similarity	0.6653	NPC24370
Remote Similarity	0.6653	NPC225279
Remote Similarity	0.6653	NPC116238
Remote Similarity	0.6642	NPC478080
Remote Similarity	0.664	NPC303658
Remote Similarity	0.664	NPC322482
Remote Similarity	0.6639	NPC249583
Remote Similarity	0.6638	NPC471593
Remote Similarity	0.6627	NPC329631
Remote Similarity	0.6627	NPC473105
Remote Similarity	0.6626	NPC471304
Remote Similarity	0.6626	NPC322064
Remote Similarity	0.6615	NPC142385
Remote Similarity	0.6612	NPC39500
Remote Similarity	0.6603	NPC17437
Remote Similarity	0.6602	NPC253675
Remote Similarity	0.6598	NPC45190
Remote Similarity	0.6591	NPC137353
Remote Similarity	0.6591	NPC67401
Remote Similarity	0.659	NPC81939
Remote Similarity	0.6579	NPC303374
Remote Similarity	0.6577	NPC478082
Remote Similarity	0.6577	NPC477067
Remote Similarity	0.6573	NPC247803
Remote Similarity	0.6565	NPC475666
Remote Similarity	0.6564	NPC41501
Remote Similarity	0.6559	NPC330009
Remote Similarity	0.6559	NPC3207
Remote Similarity	0.6559	NPC469928
Remote Similarity	0.655	NPC6786
Remote Similarity	0.6549	NPC474701
Remote Similarity	0.6548	NPC21638
Remote Similarity	0.6548	NPC179287
Remote Similarity	0.6546	NPC74360
Remote Similarity	0.6543	NPC191489
Remote Similarity	0.6543	NPC89549
Remote Similarity	0.6532	NPC305984
Remote Similarity	0.6525	NPC101350
Remote Similarity	0.6523	NPC244897
Remote Similarity	0.6518	NPC118228
Remote Similarity	0.6515	NPC270515
Remote Similarity	0.6513	NPC72905
Remote Similarity	0.6511	NPC172355
Remote Similarity	0.651	NPC326363
Remote Similarity	0.6507	NPC88923
Remote Similarity	0.6507	NPC100734
Remote Similarity	0.6507	NPC315634
Remote Similarity	0.6506	NPC46561
Remote Similarity	0.6504	NPC310211
Remote Similarity	0.6504	NPC308137
Remote Similarity	0.6502	NPC321428
Remote Similarity	0.6502	NPC193238
Remote Similarity	0.6498	NPC323752
Remote Similarity	0.6498	NPC284888
Remote Similarity	0.6498	NPC22481
Remote Similarity	0.6496	NPC124920
Remote Similarity	0.6496	NPC118559
Remote Similarity	0.6496	NPC34580
Remote Similarity	0.6496	NPC304307
Remote Similarity	0.6496	NPC478078
Remote Similarity	0.6496	NPC261251
Remote Similarity	0.6496	NPC192712
Remote Similarity	0.6494	NPC198503
Remote Similarity	0.6492	NPC152768
Remote Similarity	0.6492	NPC148183
Remote Similarity	0.6486	NPC235685
Remote Similarity	0.6486	NPC470022
Remote Similarity	0.6486	NPC15801
Remote Similarity	0.6484	NPC315062
Remote Similarity	0.6484	NPC267853
Remote Similarity	0.6482	NPC473449
Remote Similarity	0.648	NPC208084
Remote Similarity	0.6478	NPC236668
Remote Similarity	0.6477	NPC161801
Remote Similarity	0.6475	NPC210296
Remote Similarity	0.6473	NPC316411
Remote Similarity	0.6471	NPC100547
Remote Similarity	0.6468	NPC216612
Remote Similarity	0.6468	NPC210434
Remote Similarity	0.6466	NPC246658
Remote Similarity	0.6463	NPC187501
Remote Similarity	0.6457	NPC214142
Remote Similarity	0.6452	NPC146976
Remote Similarity	0.6448	NPC470017
Remote Similarity	0.6448	NPC108342
Remote Similarity	0.6445	NPC223409
Remote Similarity	0.6445	NPC95240
Remote Similarity	0.6445	NPC278525
Remote Similarity	0.6445	NPC24019
Remote Similarity	0.6445	NPC322135
Remote Similarity	0.6444	NPC216369
Remote Similarity	0.6444	NPC284685
Remote Similarity	0.6441	NPC114335
Remote Similarity	0.6441	NPC141915
Remote Similarity	0.6441	NPC280964
Remote Similarity	0.6431	NPC473185
Remote Similarity	0.6429	NPC194967
Remote Similarity	0.6429	NPC60621
Remote Similarity	0.6426	NPC62995
Remote Similarity	0.6426	NPC74969
Remote Similarity	0.6423	NPC199667
Remote Similarity	0.6423	NPC189903
Remote Similarity	0.6423	NPC182907
Remote Similarity	0.6423	NPC309845
Remote Similarity	0.6423	NPC124086
Remote Similarity	0.642	NPC260434
Remote Similarity	0.642	NPC14288
Remote Similarity	0.6411	NPC316181
Remote Similarity	0.6411	NPC74562
Remote Similarity	0.6411	NPC151781
Remote Similarity	0.6409	NPC325976
Remote Similarity	0.6408	NPC207873
Remote Similarity	0.6408	NPC100573
Remote Similarity	0.6406	NPC252251
Remote Similarity	0.6404	NPC181081
Remote Similarity	0.6403	NPC220851
Remote Similarity	0.64	NPC293151
Remote Similarity	0.6398	NPC82472
Remote Similarity	0.6397	NPC208284
Remote Similarity	0.6397	NPC9894
Remote Similarity	0.6397	NPC204303
Remote Similarity	0.6395	NPC54803
Remote Similarity	0.6395	NPC321592
Remote Similarity	0.6389	NPC132642
Remote Similarity	0.6389	NPC128115
Remote Similarity	0.6385	NPC477549
Remote Similarity	0.6383	NPC124626
Remote Similarity	0.6382	NPC473181
Remote Similarity	0.6378	NPC122436
Remote Similarity	0.6377	NPC178858
Remote Similarity	0.6377	NPC469734
Remote Similarity	0.6371	NPC94157
Remote Similarity	0.6371	NPC264176
Remote Similarity	0.6371	NPC473180
Remote Similarity	0.6371	NPC472098
Remote Similarity	0.6367	NPC270918
Remote Similarity	0.6367	NPC193777
Remote Similarity	0.6364	NPC471944
Remote Similarity	0.6364	NPC121069
Remote Similarity	0.636	NPC184680
Remote Similarity	0.636	NPC240384
Remote Similarity	0.6357	NPC477531
Remote Similarity	0.6357	NPC244543
Remote Similarity	0.6356	NPC474059
Remote Similarity	0.6352	NPC268077
Remote Similarity	0.6349	NPC473179
Remote Similarity	0.6346	NPC33064
Remote Similarity	0.6346	NPC245055
Remote Similarity	0.6345	NPC266931
Remote Similarity	0.6345	NPC478074

Drug Structure

NPD7658 OpenBabel08211712032D 43 47 0 0 1 0 0 0 0 0999 V2000 -1.6942 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -5.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 -4.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5352 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -5.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -4.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 -0.7509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 2.6943 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 -5.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 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 -3.5078 -4.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -5.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -4.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -6.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 -5.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 41 1 0 0 0 0 3 5 1 0 0 0 0 3 20 2 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 35 1 0 0 0 0 13 22 1 0 0 0 0 13 24 2 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 25 1 0 0 0 0 15 27 2 0 0 0 0 16 23 2 0 0 0 0 16 28 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 29 1 0 0 0 0 18 30 2 0 0 0 0 19 1 1 6 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 41 1 0 0 0 0 29 36 2 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 35 1 0 0 0 0 32 40 2 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 39 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	587.14
ALogP	0.6227
MLogP	3.99
XLogP	7.399
HDA	6
HBD	2
Rotatable Bonds	15
TPSA	93.45
RO5 Violation	1