NPASS drugs

Drug Information

Drug ID:	NPD7085
Drug Name:	Ceritinib
Molecular Formula:	C28H36ClN5O3S
Canonical SMILES:	CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1)Cl)C)C
Standard InCHI:	InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
Standard InCHIKey:	VERWOWGGCGHDQE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7085

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	437
0.1-0.2	2497
0.2-0.3	10217
0.3-0.4	5330
0.4-0.5	10577
0.5-0.6	1801
0.6-0.7	31
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	0.6542	NPC473432
Remote Similarity	0.6457	NPC79213
Remote Similarity	0.6409	NPC313886
Remote Similarity	0.6261	NPC25897
Remote Similarity	0.621	NPC285941
Remote Similarity	0.6198	NPC478007
Remote Similarity	0.616	NPC199667
Remote Similarity	0.6151	NPC162530
Remote Similarity	0.6148	NPC478008
Remote Similarity	0.6137	NPC52801
Remote Similarity	0.6128	NPC261388
Remote Similarity	0.6118	NPC473181
Remote Similarity	0.6101	NPC85482
Remote Similarity	0.6096	NPC24802
Remote Similarity	0.6095	NPC13397
Remote Similarity	0.6085	NPC315257
Remote Similarity	0.608	NPC49547
Remote Similarity	0.6061	NPC314948
Remote Similarity	0.6054	NPC190461
Remote Similarity	0.6054	NPC472163
Remote Similarity	0.6053	NPC475411
Remote Similarity	0.6038	NPC206372
Remote Similarity	0.6038	NPC203424
Remote Similarity	0.6026	NPC214368
Remote Similarity	0.6024	NPC30540
Remote Similarity	0.6018	NPC276674
Remote Similarity	0.6018	NPC33902
Remote Similarity	0.6009	NPC212163
Remote Similarity	0.6009	NPC222592
Remote Similarity	0.6009	NPC168486
Remote Similarity	0.6	NPC78284
Remote Similarity	0.5991	NPC478049
Remote Similarity	0.5977	NPC56271
Remote Similarity	0.5976	NPC475253
Remote Similarity	0.5975	NPC473180
Remote Similarity	0.5973	NPC249405
Remote Similarity	0.5963	NPC475393
Remote Similarity	0.5957	NPC295676
Remote Similarity	0.5949	NPC473422
Remote Similarity	0.5949	NPC470930
Remote Similarity	0.5948	NPC108847
Remote Similarity	0.5944	NPC470018
Remote Similarity	0.5939	NPC472067
Remote Similarity	0.5939	NPC472066
Remote Similarity	0.5939	NPC472031
Remote Similarity	0.5922	NPC189724
Remote Similarity	0.5922	NPC83289
Remote Similarity	0.5922	NPC212850
Remote Similarity	0.592	NPC74575
Remote Similarity	0.592	NPC257851
Remote Similarity	0.5917	NPC24954
Remote Similarity	0.5917	NPC201697
Remote Similarity	0.5909	NPC94157
Remote Similarity	0.5907	NPC208522
Remote Similarity	0.5907	NPC187022
Remote Similarity	0.5907	NPC80129
Remote Similarity	0.5899	NPC216816
Remote Similarity	0.5895	NPC320088
Remote Similarity	0.5894	NPC17565
Remote Similarity	0.5885	NPC267408
Remote Similarity	0.5885	NPC247298
Remote Similarity	0.5882	NPC156728
Remote Similarity	0.5882	NPC244606
Remote Similarity	0.588	NPC203784
Remote Similarity	0.588	NPC126519
Remote Similarity	0.588	NPC170503
Remote Similarity	0.5876	NPC478011
Remote Similarity	0.587	NPC473569
Remote Similarity	0.587	NPC312531
Remote Similarity	0.5868	NPC208284
Remote Similarity	0.5867	NPC287588
Remote Similarity	0.5863	NPC65277
Remote Similarity	0.5862	NPC472068
Remote Similarity	0.5855	NPC314176
Remote Similarity	0.585	NPC474688
Remote Similarity	0.5841	NPC476568
Remote Similarity	0.5829	NPC245974
Remote Similarity	0.5826	NPC22014
Remote Similarity	0.5826	NPC242928
Remote Similarity	0.5826	NPC230942
Remote Similarity	0.5826	NPC315498
Remote Similarity	0.5826	NPC290689
Remote Similarity	0.5822	NPC60538
Remote Similarity	0.5822	NPC207824
Remote Similarity	0.5821	NPC471321
Remote Similarity	0.5821	NPC471306
Remote Similarity	0.5819	NPC133140
Remote Similarity	0.5819	NPC195268
Remote Similarity	0.5818	NPC314861
Remote Similarity	0.5817	NPC470925
Remote Similarity	0.5816	NPC285558
Remote Similarity	0.5814	NPC41501
Remote Similarity	0.5812	NPC470023
Remote Similarity	0.5809	NPC478005
Remote Similarity	0.5808	NPC217277
Remote Similarity	0.5806	NPC225279
Remote Similarity	0.5806	NPC132642
Remote Similarity	0.5804	NPC108434
Remote Similarity	0.5804	NPC475215
Remote Similarity	0.5801	NPC474904
Remote Similarity	0.5799	NPC118511
Remote Similarity	0.5789	NPC179704
Remote Similarity	0.5787	NPC470021
Remote Similarity	0.5781	NPC329747
Remote Similarity	0.578	NPC231862
Remote Similarity	0.5779	NPC48353
Remote Similarity	0.5774	NPC162484
Remote Similarity	0.5769	NPC230313
Remote Similarity	0.5767	NPC277669
Remote Similarity	0.5767	NPC76213
Remote Similarity	0.5765	NPC469554
Remote Similarity	0.5763	NPC72211
Remote Similarity	0.5761	NPC478012
Remote Similarity	0.576	NPC280272
Remote Similarity	0.5759	NPC312872
Remote Similarity	0.5756	NPC267423
Remote Similarity	0.5752	NPC316161
Remote Similarity	0.575	NPC118832
Remote Similarity	0.575	NPC274291
Remote Similarity	0.575	NPC47059
Remote Similarity	0.575	NPC329708
Remote Similarity	0.575	NPC264166
Remote Similarity	0.575	NPC165349
Remote Similarity	0.5749	NPC473513
Remote Similarity	0.5748	NPC223242
Remote Similarity	0.5746	NPC256288
Remote Similarity	0.5745	NPC473053
Remote Similarity	0.5744	NPC476465
Remote Similarity	0.574	NPC471604
Remote Similarity	0.5738	NPC476578
Remote Similarity	0.5738	NPC476582
Remote Similarity	0.5738	NPC128823
Remote Similarity	0.5738	NPC4071
Remote Similarity	0.5736	NPC472061
Remote Similarity	0.5734	NPC25084
Remote Similarity	0.5734	NPC301163
Remote Similarity	0.5734	NPC247639
Remote Similarity	0.5731	NPC473185
Remote Similarity	0.573	NPC478013
Remote Similarity	0.5728	NPC321617
Remote Similarity	0.5727	NPC70092
Remote Similarity	0.5726	NPC302001
Remote Similarity	0.5726	NPC173080
Remote Similarity	0.5726	NPC195787
Remote Similarity	0.5726	NPC246140
Remote Similarity	0.5721	NPC4138
Remote Similarity	0.5721	NPC195538
Remote Similarity	0.5721	NPC284183
Remote Similarity	0.5721	NPC121275
Remote Similarity	0.5721	NPC2933
Remote Similarity	0.572	NPC209769
Remote Similarity	0.5714	NPC329793
Remote Similarity	0.5714	NPC66573
Remote Similarity	0.5714	NPC477564
Remote Similarity	0.5714	NPC21425
Remote Similarity	0.5714	NPC2295
Remote Similarity	0.5708	NPC79328
Remote Similarity	0.5708	NPC245816
Remote Similarity	0.5708	NPC476138
Remote Similarity	0.5707	NPC325568
Remote Similarity	0.5703	NPC139373
Remote Similarity	0.5703	NPC473179
Remote Similarity	0.5703	NPC101543
Remote Similarity	0.5702	NPC478075
Remote Similarity	0.5697	NPC144452
Remote Similarity	0.5696	NPC476202
Remote Similarity	0.5696	NPC259626
Remote Similarity	0.5695	NPC476573
Remote Similarity	0.5695	NPC35627
Remote Similarity	0.5695	NPC304659
Remote Similarity	0.5695	NPC81247
Remote Similarity	0.5695	NPC86144
Remote Similarity	0.5694	NPC314113
Remote Similarity	0.5694	NPC314682
Remote Similarity	0.5692	NPC471614
Remote Similarity	0.5691	NPC476287
Remote Similarity	0.5688	NPC93593
Remote Similarity	0.5685	NPC16452
Remote Similarity	0.5685	NPC36229
Remote Similarity	0.5685	NPC476581
Remote Similarity	0.5685	NPC471197
Remote Similarity	0.5682	NPC7393
Remote Similarity	0.5682	NPC57105
Remote Similarity	0.5681	NPC180504
Remote Similarity	0.5681	NPC473182
Remote Similarity	0.5679	NPC475910
Remote Similarity	0.5679	NPC472789
Remote Similarity	0.5678	NPC70259
Remote Similarity	0.5677	NPC176127
Remote Similarity	0.5677	NPC98197
Remote Similarity	0.5677	NPC475479
Remote Similarity	0.5677	NPC243454
Remote Similarity	0.5676	NPC131977
Remote Similarity	0.5673	NPC231163
Remote Similarity	0.5673	NPC253429
Remote Similarity	0.5673	NPC318591
Remote Similarity	0.5671	NPC476250
Remote Similarity	0.5671	NPC473615
Remote Similarity	0.567	NPC475844
Remote Similarity	0.5669	NPC157931

Drug Structure

NPD7085 OpenBabel08211711362D 41 44 0 0 0 0 0 0 0 0999 V2000 -7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 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 -7.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 23 2 0 0 0 0 9 26 2 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 30 1 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 24 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 22 2 0 0 0 0 16 31 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 25 2 0 0 0 0 24 33 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 32 2 3 0 0 0 27 34 1 0 0 0 0 28 31 2 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 30 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 38 2 0 0 0 0 36 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002427
DrugBank	DB09063
ChEMBL	CHEMBL2403108
IUPHAR/BPS	7397
PharmaGKB
KEGG Drug	D10551
PubChem CID	57379345
ChEBI	78432
CAS Number	1032900-25-6

Drug Properties

Molecular Weight	557.22
ALogP	-1.7866
MLogP	3.44
XLogP	6.031
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	112.56
RO5 Violation	1