NPASS drugs

Drug Information

Drug ID:	NPD7242
Drug Name:	Avatrombopag
Molecular Formula:	C29H34Cl2N6O3S2
Canonical SMILES:	OC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(=Nc1sc(c(n1)c1scc(c1)Cl)N1CCN(CC1)C1CCCCC1)O
Standard InCHI:	InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)
Standard InCHIKey:	OFZJKCQENFPZBH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7242

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	523
0.1-0.2	6574
0.2-0.3	16916
0.3-0.4	3548
0.4-0.5	2129
0.5-0.6	1172
0.6-0.7	28
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	0.6667	NPC478030
Remote Similarity	0.6568	NPC143325
Remote Similarity	0.6562	NPC39092
Remote Similarity	0.636	NPC477420
Remote Similarity	0.636	NPC477418
Remote Similarity	0.6318	NPC182507
Remote Similarity	0.6283	NPC41982
Remote Similarity	0.6266	NPC214827
Remote Similarity	0.6266	NPC314930
Remote Similarity	0.6234	NPC49051
Remote Similarity	0.6189	NPC475024
Remote Similarity	0.6157	NPC107160
Remote Similarity	0.6154	NPC472289
Remote Similarity	0.6125	NPC313421
Remote Similarity	0.6122	NPC295452
Remote Similarity	0.6122	NPC171393
Remote Similarity	0.6087	NPC216221
Remote Similarity	0.6085	NPC188104
Remote Similarity	0.6064	NPC282247
Remote Similarity	0.6058	NPC75609
Remote Similarity	0.6058	NPC140284
Remote Similarity	0.6047	NPC77022
Remote Similarity	0.6024	NPC471603
Remote Similarity	0.6017	NPC474916
Remote Similarity	0.6014	NPC477633
Remote Similarity	0.6008	NPC469308
Remote Similarity	0.6008	NPC297862
Remote Similarity	0.6	NPC253987
Remote Similarity	0.5992	NPC476041
Remote Similarity	0.5992	NPC304926
Remote Similarity	0.5985	NPC116622
Remote Similarity	0.597	NPC315126
Remote Similarity	0.597	NPC314774
Remote Similarity	0.5969	NPC476491
Remote Similarity	0.5968	NPC149014
Remote Similarity	0.5968	NPC473310
Remote Similarity	0.5957	NPC469938
Remote Similarity	0.5953	NPC19170
Remote Similarity	0.5952	NPC177996
Remote Similarity	0.5952	NPC147983
Remote Similarity	0.5949	NPC150447
Remote Similarity	0.5947	NPC178664
Remote Similarity	0.5941	NPC153400
Remote Similarity	0.5939	NPC165743
Remote Similarity	0.593	NPC2497
Remote Similarity	0.5929	NPC173344
Remote Similarity	0.5922	NPC478011
Remote Similarity	0.5922	NPC478012
Remote Similarity	0.5916	NPC63279
Remote Similarity	0.5914	NPC130570
Remote Similarity	0.5911	NPC324815
Remote Similarity	0.5909	NPC272483
Remote Similarity	0.5903	NPC197881
Remote Similarity	0.5901	NPC314176
Remote Similarity	0.5899	NPC314056
Remote Similarity	0.5894	NPC138562
Remote Similarity	0.5894	NPC297642
Remote Similarity	0.5882	NPC250178
Remote Similarity	0.5862	NPC477175
Remote Similarity	0.5862	NPC150048
Remote Similarity	0.5862	NPC203754
Remote Similarity	0.5862	NPC470730
Remote Similarity	0.5855	NPC164228
Remote Similarity	0.5854	NPC57398
Remote Similarity	0.584	NPC475859
Remote Similarity	0.584	NPC475969
Remote Similarity	0.5836	NPC478013
Remote Similarity	0.5833	NPC75726
Remote Similarity	0.5833	NPC110602
Remote Similarity	0.5833	NPC31385
Remote Similarity	0.5827	NPC41679
Remote Similarity	0.5823	NPC473362
Remote Similarity	0.5823	NPC166492
Remote Similarity	0.5819	NPC317054
Remote Similarity	0.5813	NPC54537
Remote Similarity	0.5808	NPC103687
Remote Similarity	0.5808	NPC132631
Remote Similarity	0.5808	NPC153467
Remote Similarity	0.5806	NPC473376
Remote Similarity	0.5802	NPC69843
Remote Similarity	0.5798	NPC62749
Remote Similarity	0.5789	NPC477634
Remote Similarity	0.5776	NPC74619
Remote Similarity	0.5766	NPC75498
Remote Similarity	0.5763	NPC156003
Remote Similarity	0.5762	NPC473312
Remote Similarity	0.5761	NPC239660
Remote Similarity	0.5761	NPC106235
Remote Similarity	0.5756	NPC96016
Remote Similarity	0.5755	NPC265576
Remote Similarity	0.5753	NPC327095
Remote Similarity	0.5753	NPC312942
Remote Similarity	0.5751	NPC477635
Remote Similarity	0.5751	NPC477630
Remote Similarity	0.5739	NPC475920
Remote Similarity	0.5736	NPC220852
Remote Similarity	0.5732	NPC293917
Remote Similarity	0.5731	NPC229893
Remote Similarity	0.5731	NPC242923
Remote Similarity	0.5731	NPC40455
Remote Similarity	0.573	NPC28945
Remote Similarity	0.573	NPC285343
Remote Similarity	0.5725	NPC323244
Remote Similarity	0.5725	NPC250835
Remote Similarity	0.5725	NPC6215
Remote Similarity	0.572	NPC238457
Remote Similarity	0.572	NPC249662
Remote Similarity	0.5714	NPC473317
Remote Similarity	0.5714	NPC472119
Remote Similarity	0.5709	NPC193370
Remote Similarity	0.5703	NPC470731
Remote Similarity	0.5703	NPC200836
Remote Similarity	0.5698	NPC328924
Remote Similarity	0.5692	NPC147810
Remote Similarity	0.569	NPC91895
Remote Similarity	0.5688	NPC477861
Remote Similarity	0.5682	NPC470729
Remote Similarity	0.5682	NPC477176
Remote Similarity	0.568	NPC472259
Remote Similarity	0.5669	NPC124636
Remote Similarity	0.5665	NPC476492
Remote Similarity	0.5664	NPC313966
Remote Similarity	0.5664	NPC314254
Remote Similarity	0.5663	NPC471617
Remote Similarity	0.5663	NPC211813
Remote Similarity	0.5661	NPC329961
Remote Similarity	0.5661	NPC134079
Remote Similarity	0.5661	NPC122427
Remote Similarity	0.566	NPC474877
Remote Similarity	0.566	NPC477177
Remote Similarity	0.566	NPC300114
Remote Similarity	0.566	NPC476451
Remote Similarity	0.566	NPC21461
Remote Similarity	0.566	NPC280852
Remote Similarity	0.5657	NPC475288
Remote Similarity	0.5654	NPC24864
Remote Similarity	0.5654	NPC315467
Remote Similarity	0.5649	NPC125597
Remote Similarity	0.5644	NPC33949
Remote Similarity	0.5643	NPC238242
Remote Similarity	0.564	NPC53144
Remote Similarity	0.5639	NPC89987
Remote Similarity	0.5635	NPC323927
Remote Similarity	0.5632	NPC314882
Remote Similarity	0.563	NPC471614
Remote Similarity	0.5628	NPC212213
Remote Similarity	0.5627	NPC63109
Remote Similarity	0.5625	NPC54744
Remote Similarity	0.5622	NPC29702
Remote Similarity	0.5622	NPC476103
Remote Similarity	0.562	NPC321708
Remote Similarity	0.562	NPC79386
Remote Similarity	0.5618	NPC475070
Remote Similarity	0.5615	NPC165538
Remote Similarity	0.5611	NPC476817
Remote Similarity	0.5611	NPC64216
Remote Similarity	0.5608	NPC477419
Remote Similarity	0.5608	NPC477417
Remote Similarity	0.5607	NPC143533
Remote Similarity	0.5607	NPC48938
Remote Similarity	0.5607	NPC471609
Remote Similarity	0.5607	NPC161143
Remote Similarity	0.5607	NPC478006
Remote Similarity	0.5606	NPC186351
Remote Similarity	0.5603	NPC56233
Remote Similarity	0.5603	NPC98187
Remote Similarity	0.5602	NPC478077
Remote Similarity	0.5602	NPC315062
Remote Similarity	0.5602	NPC160666
Remote Similarity	0.56	NPC193761

Drug Structure

NPD7242 OpenBabel08211711362D 44 49 0 0 1 0 0 0 0 0999 V2000 5.3007 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 4.4945 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 3.5686 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9116 3.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3129 2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 2.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 1.9056 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 1.8366 2.9945 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 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9061 3.6281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9672 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 3.7807 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 -3.1482 1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 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 -4.1428 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.2260 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 -6.4939 4.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 4.4498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 2.2191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 0.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.7305 2.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 -2.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 5.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 4.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 3.1226 0.0000 S 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 -3.7807 -2.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0762 5.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 36 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 37 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 19 1 0 0 0 0 16 32 2 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 28 1 0 0 0 0 19 26 1 0 0 0 0 20 30 1 0 0 0 0 21 35 1 0 0 0 0 22 25 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 33 1 0 0 0 0 25 32 1 0 0 0 0 25 36 1 0 0 0 0 26 34 2 3 0 0 0 26 38 1 0 0 0 0 27 37 1 0 0 0 0 27 42 1 0 0 0 0 28 39 2 0 0 0 0 28 40 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 29 42 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000686; DNCL003519
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9852519; 9918581
ChEBI
CAS Number

Drug Properties

Molecular Weight	648.15
ALogP	0.2465
MLogP	3.22
XLogP	4.399
HDA	9
HBD	2
Rotatable Bonds	11
TPSA	161.87
RO5 Violation	0