NPASS drugs

Drug Information

Drug ID:	NPD4910
Drug Name:	Mk-5108
Molecular Formula:	C22H21ClFN3O3S
Canonical SMILES:	OC(=O)C1(CCC(CC1)Oc1cccc(c1F)Cl)Cc1cccc(n1)Nc1nccs1
Standard InCHI:	InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)
Standard InCHIKey:	LCVIRAZGMYMNNT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4910

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	392
0.1-0.2	2617
0.2-0.3	10156
0.3-0.4	9086
0.4-0.5	6764
0.5-0.6	1789
0.6-0.7	86
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	0.6486	NPC60621
Remote Similarity	0.646	NPC56271
Remote Similarity	0.6429	NPC193238
Remote Similarity	0.6391	NPC474192
Remote Similarity	0.6391	NPC475720
Remote Similarity	0.6367	NPC471603
Remote Similarity	0.633	NPC471004
Remote Similarity	0.6326	NPC153467
Remote Similarity	0.631	NPC471614
Remote Similarity	0.6306	NPC473105
Remote Similarity	0.6285	NPC478011
Remote Similarity	0.6272	NPC326930
Remote Similarity	0.6272	NPC475301
Remote Similarity	0.6268	NPC314056
Remote Similarity	0.6264	NPC39092
Remote Similarity	0.6263	NPC314176
Remote Similarity	0.6254	NPC328928
Remote Similarity	0.625	NPC475816
Remote Similarity	0.6241	NPC473833
Remote Similarity	0.6228	NPC478012
Remote Similarity	0.6226	NPC125597
Remote Similarity	0.6204	NPC295452
Remote Similarity	0.6204	NPC171393
Remote Similarity	0.6202	NPC478013
Remote Similarity	0.6202	NPC242923
Remote Similarity	0.6192	NPC13603
Remote Similarity	0.6183	NPC197141
Remote Similarity	0.6174	NPC473317
Remote Similarity	0.6165	NPC21638
Remote Similarity	0.6162	NPC182222
Remote Similarity	0.616	NPC74360
Remote Similarity	0.6159	NPC78609
Remote Similarity	0.6157	NPC53255
Remote Similarity	0.6157	NPC85879
Remote Similarity	0.6148	NPC150447
Remote Similarity	0.6148	NPC216369
Remote Similarity	0.6128	NPC130570
Remote Similarity	0.6123	NPC316756
Remote Similarity	0.6119	NPC244536
Remote Similarity	0.6109	NPC243850
Remote Similarity	0.6107	NPC288349
Remote Similarity	0.6099	NPC472435
Remote Similarity	0.6094	NPC285558
Remote Similarity	0.608	NPC289786
Remote Similarity	0.6075	NPC472099
Remote Similarity	0.607	NPC41982
Remote Similarity	0.6064	NPC314882
Remote Similarity	0.6061	NPC473041
Remote Similarity	0.6061	NPC96321
Remote Similarity	0.6059	NPC187145
Remote Similarity	0.6057	NPC475315
Remote Similarity	0.6057	NPC324619
Remote Similarity	0.6052	NPC160666
Remote Similarity	0.604	NPC477633
Remote Similarity	0.6038	NPC213530
Remote Similarity	0.6038	NPC193267
Remote Similarity	0.6035	NPC472436
Remote Similarity	0.6031	NPC236668
Remote Similarity	0.6031	NPC264166
Remote Similarity	0.6031	NPC274291
Remote Similarity	0.6031	NPC47059
Remote Similarity	0.6031	NPC118832
Remote Similarity	0.6031	NPC165349
Remote Similarity	0.6031	NPC257511
Remote Similarity	0.6031	NPC329708
Remote Similarity	0.6031	NPC476287
Remote Similarity	0.6031	NPC470500
Remote Similarity	0.6028	NPC471978
Remote Similarity	0.6025	NPC222592
Remote Similarity	0.6025	NPC168486
Remote Similarity	0.6023	NPC27041
Remote Similarity	0.6022	NPC475533
Remote Similarity	0.6022	NPC319232
Remote Similarity	0.6022	NPC24370
Remote Similarity	0.6021	NPC471979
Remote Similarity	0.6021	NPC315467
Remote Similarity	0.6016	NPC307963
Remote Similarity	0.6008	NPC74382
Remote Similarity	0.6008	NPC146976
Remote Similarity	0.6008	NPC206251
Remote Similarity	0.6007	NPC477805
Remote Similarity	0.6007	NPC477796
Remote Similarity	0.6007	NPC477806
Remote Similarity	0.6007	NPC477795
Remote Similarity	0.6	NPC478009
Remote Similarity	0.6	NPC314270
Remote Similarity	0.5993	NPC99891
Remote Similarity	0.5993	NPC210296
Remote Similarity	0.5993	NPC260434
Remote Similarity	0.5993	NPC148889
Remote Similarity	0.5993	NPC300114
Remote Similarity	0.5993	NPC310118
Remote Similarity	0.5992	NPC472098
Remote Similarity	0.5985	NPC148183
Remote Similarity	0.5985	NPC152768
Remote Similarity	0.5985	NPC62995
Remote Similarity	0.5985	NPC327769
Remote Similarity	0.5979	NPC91868
Remote Similarity	0.5979	NPC63971
Remote Similarity	0.5979	NPC478006
Remote Similarity	0.5978	NPC101350
Remote Similarity	0.5978	NPC66777
Remote Similarity	0.5977	NPC308906
Remote Similarity	0.5973	NPC313966
Remote Similarity	0.5973	NPC314254
Remote Similarity	0.597	NPC266931
Remote Similarity	0.597	NPC221100
Remote Similarity	0.597	NPC234078
Remote Similarity	0.5968	NPC251090
Remote Similarity	0.5967	NPC116701
Remote Similarity	0.5962	NPC476465
Remote Similarity	0.596	NPC134079
Remote Similarity	0.5957	NPC51854
Remote Similarity	0.5955	NPC9482
Remote Similarity	0.5954	NPC208284
Remote Similarity	0.5951	NPC329982
Remote Similarity	0.5951	NPC471015
Remote Similarity	0.595	NPC316224
Remote Similarity	0.5949	NPC63279
Remote Similarity	0.5949	NPC323198
Remote Similarity	0.5948	NPC76565
Remote Similarity	0.5948	NPC122436
Remote Similarity	0.5946	NPC172355
Remote Similarity	0.5945	NPC478010
Remote Similarity	0.5944	NPC258048
Remote Similarity	0.5942	NPC28945
Remote Similarity	0.5942	NPC235685
Remote Similarity	0.5941	NPC87152
Remote Similarity	0.5941	NPC476110
Remote Similarity	0.5941	NPC475631
Remote Similarity	0.5941	NPC110151
Remote Similarity	0.5941	NPC157931
Remote Similarity	0.5941	NPC475600
Remote Similarity	0.594	NPC196449
Remote Similarity	0.594	NPC314222
Remote Similarity	0.5938	NPC45459
Remote Similarity	0.5938	NPC19872
Remote Similarity	0.5938	NPC315491
Remote Similarity	0.5938	NPC176538
Remote Similarity	0.5938	NPC213308
Remote Similarity	0.5934	NPC475303
Remote Similarity	0.5934	NPC475596
Remote Similarity	0.5932	NPC26679
Remote Similarity	0.5929	NPC180668
Remote Similarity	0.5929	NPC472434
Remote Similarity	0.5929	NPC148896
Remote Similarity	0.5929	NPC471013
Remote Similarity	0.5927	NPC297642
Remote Similarity	0.5927	NPC208898
Remote Similarity	0.5926	NPC475498
Remote Similarity	0.5926	NPC475137
Remote Similarity	0.5923	NPC88008
Remote Similarity	0.5922	NPC9729
Remote Similarity	0.5922	NPC102008
Remote Similarity	0.5919	NPC471190
Remote Similarity	0.5919	NPC471762
Remote Similarity	0.5919	NPC471977
Remote Similarity	0.5919	NPC475644
Remote Similarity	0.5919	NPC315822
Remote Similarity	0.5919	NPC470486
Remote Similarity	0.5918	NPC48317
Remote Similarity	0.5916	NPC167860
Remote Similarity	0.5916	NPC470020
Remote Similarity	0.5916	NPC123976
Remote Similarity	0.5916	NPC471304
Remote Similarity	0.5915	NPC153400
Remote Similarity	0.5914	NPC232727
Remote Similarity	0.5913	NPC324149
Remote Similarity	0.5913	NPC133140
Remote Similarity	0.5913	NPC195268
Remote Similarity	0.5912	NPC30456
Remote Similarity	0.5912	NPC469554
Remote Similarity	0.5911	NPC216612
Remote Similarity	0.5906	NPC473053
Remote Similarity	0.5906	NPC108342
Remote Similarity	0.5901	NPC10904
Remote Similarity	0.5897	NPC24019
Remote Similarity	0.5896	NPC54066
Remote Similarity	0.5896	NPC76748
Remote Similarity	0.5891	NPC220852
Remote Similarity	0.5891	NPC323752
Remote Similarity	0.5885	NPC238457
Remote Similarity	0.5884	NPC15801
Remote Similarity	0.5884	NPC189903
Remote Similarity	0.5884	NPC182907
Remote Similarity	0.5884	NPC240384
Remote Similarity	0.5884	NPC285343
Remote Similarity	0.5882	NPC156704
Remote Similarity	0.5882	NPC186351
Remote Similarity	0.5882	NPC257851
Remote Similarity	0.588	NPC473822
Remote Similarity	0.5875	NPC477019
Remote Similarity	0.5873	NPC92111
Remote Similarity	0.5871	NPC251036
Remote Similarity	0.587	NPC71037
Remote Similarity	0.587	NPC35208
Remote Similarity	0.5869	NPC75498
Remote Similarity	0.5868	NPC74619
Remote Similarity	0.5865	NPC30570
Remote Similarity	0.5865	NPC469928

Drug Structure

NPD4910 OpenBabel08211706322D 33 36 0 0 1 0 0 0 0 0999 V2000 -4.1232 1.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 4.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 2.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 2.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 4.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 3.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 2.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 2.9754 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5224 2.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 2.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4502 1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 2.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 4.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 0.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 3.9754 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3885 2.4754 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 1.4754 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 2.0435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 0.3705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 5.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3365 5.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 2.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 -0.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 6.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 26 2 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 21 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002357; DCL000572; DCL001083
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24748204
ChEBI
CAS Number

Drug Properties

Molecular Weight	461.10
ALogP	0.4501
MLogP	2.89
XLogP	5.095
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	112.58
RO5 Violation	1