NPASS drugs

Drug Information

Drug ID:	NPD7183
Drug Name:	Tepotinib
Molecular Formula:	C29H28N6O2
Canonical SMILES:	N#Cc1cccc(c1)c1ccc(=O)n(n1)Cc1cccc(c1)c1ncc(cn1)OCC1CCN(CC1)C
Standard InCHI:	InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
Standard InCHIKey:	AHYMHWXQRWRBKT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7183

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	459
0.1-0.2	4118
0.2-0.3	10384
0.3-0.4	11916
0.4-0.5	2499
0.5-0.6	1491
0.6-0.7	23
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	0.6326	NPC12649
Remote Similarity	0.6277	NPC287208
Remote Similarity	0.6266	NPC103687
Remote Similarity	0.6266	NPC132631
Remote Similarity	0.6262	NPC317054
Remote Similarity	0.6161	NPC478182
Remote Similarity	0.6157	NPC56271
Remote Similarity	0.6141	NPC216612
Remote Similarity	0.6122	NPC116622
Remote Similarity	0.6113	NPC141053
Remote Similarity	0.6106	NPC120070
Remote Similarity	0.6092	NPC471192
Remote Similarity	0.6062	NPC198673
Remote Similarity	0.6049	NPC130570
Remote Similarity	0.6048	NPC180504
Remote Similarity	0.6034	NPC6865
Remote Similarity	0.6034	NPC153980
Remote Similarity	0.6026	NPC168911
Remote Similarity	0.6025	NPC177996
Remote Similarity	0.6025	NPC147983
Remote Similarity	0.6019	NPC293487
Remote Similarity	0.6016	NPC30540
Remote Similarity	0.6	NPC16659
Remote Similarity	0.5992	NPC72956
Remote Similarity	0.5992	NPC242923
Remote Similarity	0.5992	NPC54981
Remote Similarity	0.5992	NPC115595
Remote Similarity	0.5992	NPC471614
Remote Similarity	0.5982	NPC157583
Remote Similarity	0.5982	NPC14325
Remote Similarity	0.5982	NPC28848
Remote Similarity	0.5981	NPC477975
Remote Similarity	0.5961	NPC472434
Remote Similarity	0.596	NPC158055
Remote Similarity	0.5957	NPC212213
Remote Similarity	0.5957	NPC239954
Remote Similarity	0.5956	NPC472289
Remote Similarity	0.5955	NPC265710
Remote Similarity	0.5953	NPC478183
Remote Similarity	0.5945	NPC72905
Remote Similarity	0.5942	NPC477974
Remote Similarity	0.5935	NPC478184
Remote Similarity	0.5932	NPC477111
Remote Similarity	0.5922	NPC75179
Remote Similarity	0.5919	NPC467063
Remote Similarity	0.5918	NPC476817
Remote Similarity	0.5911	NPC186351
Remote Similarity	0.5911	NPC257851
Remote Similarity	0.5909	NPC237188
Remote Similarity	0.5904	NPC160666
Remote Similarity	0.59	NPC471194
Remote Similarity	0.59	NPC471193
Remote Similarity	0.59	NPC471603
Remote Similarity	0.5899	NPC116961
Remote Similarity	0.5899	NPC32534
Remote Similarity	0.5888	NPC478185
Remote Similarity	0.5885	NPC230805
Remote Similarity	0.5878	NPC253987
Remote Similarity	0.5872	NPC327592
Remote Similarity	0.5869	NPC472031
Remote Similarity	0.5869	NPC472066
Remote Similarity	0.5869	NPC472067
Remote Similarity	0.5867	NPC17273
Remote Similarity	0.5867	NPC135601
Remote Similarity	0.5867	NPC141612
Remote Similarity	0.5865	NPC71238
Remote Similarity	0.5865	NPC82548
Remote Similarity	0.5864	NPC150048
Remote Similarity	0.5864	NPC203754
Remote Similarity	0.5856	NPC24864
Remote Similarity	0.5848	NPC21429
Remote Similarity	0.5847	NPC317373
Remote Similarity	0.5847	NPC107160
Remote Similarity	0.5846	NPC137353
Remote Similarity	0.584	NPC174672
Remote Similarity	0.584	NPC472435
Remote Similarity	0.5837	NPC240088
Remote Similarity	0.5837	NPC473380
Remote Similarity	0.583	NPC144114
Remote Similarity	0.5826	NPC470731
Remote Similarity	0.5826	NPC91895
Remote Similarity	0.582	NPC308906
Remote Similarity	0.582	NPC250178
Remote Similarity	0.5816	NPC290689
Remote Similarity	0.5815	NPC255909
Remote Similarity	0.5813	NPC251722
Remote Similarity	0.5813	NPC327095
Remote Similarity	0.5813	NPC312942
Remote Similarity	0.5813	NPC314102
Remote Similarity	0.5812	NPC469308
Remote Similarity	0.5808	NPC26543
Remote Similarity	0.5808	NPC216550
Remote Similarity	0.5805	NPC118832
Remote Similarity	0.5805	NPC329708
Remote Similarity	0.5805	NPC264166
Remote Similarity	0.5805	NPC274291
Remote Similarity	0.5805	NPC165349
Remote Similarity	0.5805	NPC47059
Remote Similarity	0.5802	NPC267811
Remote Similarity	0.58	NPC101165
Remote Similarity	0.5798	NPC142385
Remote Similarity	0.5796	NPC311858
Remote Similarity	0.5794	NPC329631
Remote Similarity	0.5789	NPC64216
Remote Similarity	0.5789	NPC40455
Remote Similarity	0.5789	NPC3715
Remote Similarity	0.5787	NPC328596
Remote Similarity	0.5787	NPC78375
Remote Similarity	0.5787	NPC476446
Remote Similarity	0.5787	NPC469813
Remote Similarity	0.5787	NPC328318
Remote Similarity	0.5785	NPC73994
Remote Similarity	0.5781	NPC477113
Remote Similarity	0.5779	NPC314270
Remote Similarity	0.5777	NPC477112
Remote Similarity	0.5774	NPC174758
Remote Similarity	0.5774	NPC472436
Remote Similarity	0.5771	NPC254762
Remote Similarity	0.5768	NPC318299
Remote Similarity	0.5764	NPC473763
Remote Similarity	0.5764	NPC117244
Remote Similarity	0.5761	NPC477110
Remote Similarity	0.576	NPC314954
Remote Similarity	0.576	NPC471178
Remote Similarity	0.5759	NPC477891
Remote Similarity	0.5756	NPC243850
Remote Similarity	0.5755	NPC315804
Remote Similarity	0.5755	NPC313804
Remote Similarity	0.5755	NPC17565
Remote Similarity	0.5751	NPC34837
Remote Similarity	0.5748	NPC193740
Remote Similarity	0.5744	NPC317752
Remote Similarity	0.5744	NPC54744
Remote Similarity	0.5741	NPC59779
Remote Similarity	0.5741	NPC124542
Remote Similarity	0.5741	NPC471177
Remote Similarity	0.5737	NPC470730
Remote Similarity	0.5737	NPC69843
Remote Similarity	0.5737	NPC477175
Remote Similarity	0.5735	NPC65408
Remote Similarity	0.5732	NPC116555
Remote Similarity	0.5728	NPC238499
Remote Similarity	0.5727	NPC66210
Remote Similarity	0.5727	NPC94752
Remote Similarity	0.5727	NPC201634
Remote Similarity	0.5726	NPC313421
Remote Similarity	0.5726	NPC65277
Remote Similarity	0.572	NPC157931
Remote Similarity	0.5714	NPC238457
Remote Similarity	0.5714	NPC475969
Remote Similarity	0.5714	NPC61011
Remote Similarity	0.5714	NPC475859
Remote Similarity	0.5714	NPC150447
Remote Similarity	0.5714	NPC281049
Remote Similarity	0.5714	NPC474217
Remote Similarity	0.5708	NPC469975
Remote Similarity	0.5708	NPC258480
Remote Similarity	0.5708	NPC228835
Remote Similarity	0.5708	NPC267928
Remote Similarity	0.5708	NPC284559
Remote Similarity	0.5708	NPC285923
Remote Similarity	0.5708	NPC165495
Remote Similarity	0.5703	NPC19170
Remote Similarity	0.5702	NPC121327
Remote Similarity	0.5701	NPC208060
Remote Similarity	0.5701	NPC51054
Remote Similarity	0.5697	NPC315822
Remote Similarity	0.5697	NPC297862
Remote Similarity	0.5697	NPC62995
Remote Similarity	0.5696	NPC129909
Remote Similarity	0.5695	NPC83774
Remote Similarity	0.5692	NPC165743
Remote Similarity	0.5684	NPC470499
Remote Similarity	0.5677	NPC103119
Remote Similarity	0.5672	NPC69914
Remote Similarity	0.567	NPC472068
Remote Similarity	0.5668	NPC71079
Remote Similarity	0.5665	NPC473053
Remote Similarity	0.5663	NPC322482
Remote Similarity	0.5663	NPC329825
Remote Similarity	0.5662	NPC56233
Remote Similarity	0.5662	NPC114637
Remote Similarity	0.5661	NPC320968
Remote Similarity	0.566	NPC192674
Remote Similarity	0.566	NPC476582
Remote Similarity	0.566	NPC476578
Remote Similarity	0.566	NPC40070
Remote Similarity	0.566	NPC4071
Remote Similarity	0.5659	NPC150259
Remote Similarity	0.5658	NPC118084
Remote Similarity	0.5657	NPC244536
Remote Similarity	0.5657	NPC187145
Remote Similarity	0.5656	NPC476686
Remote Similarity	0.5656	NPC105758
Remote Similarity	0.5656	NPC476688
Remote Similarity	0.5654	NPC211813
Remote Similarity	0.5654	NPC143977
Remote Similarity	0.565	NPC477714
Remote Similarity	0.5649	NPC472064
Remote Similarity	0.5646	NPC315467

Drug Structure

NPD7183 OpenBabel08211711362D 37 41 0 0 0 0 0 0 0 0999 V2000 7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 34 1 0 0 0 0 13 34 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 30 3 0 0 0 0 17 26 2 0 0 0 0 17 31 1 0 0 0 0 18 26 1 0 0 0 0 18 32 2 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 26 37 1 0 0 0 0 27 33 2 0 0 0 0 28 35 1 0 0 0 0 28 36 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002161
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25171648
ChEBI
CAS Number

Drug Properties

Molecular Weight	492.23
ALogP	-1.3256
MLogP	3.77
XLogP	4.741
HDA	7
HBD	0
Rotatable Bonds	8
TPSA	94.71
RO5 Violation	0