NPASS drugs

Drug Information

Drug ID:	NPD6638
Drug Name:	brigatinib
Molecular Formula:	C26H34ClN6O2P
Canonical SMILES:	COc1cc(ccc1Nc1ncc(c(=Nc2ccccc2P(=O)(C)C)[nH]1)Cl)N1CCC(CC1)N(C)C
Standard InCHI:	InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
Standard InCHIKey:	OVDSPTSBIQCAIN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6638

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	442
0.1-0.2	7991
0.2-0.3	5347
0.3-0.4	11924
0.4-0.5	3735
0.5-0.6	1414
0.6-0.7	36
0.7-0.8	1
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	0.7037	NPC473432
Remote Similarity	0.6793	NPC315257
Remote Similarity	0.651	NPC1527
Remote Similarity	0.6465	NPC118776
Remote Similarity	0.6327	NPC73280
Remote Similarity	0.6314	NPC56271
Remote Similarity	0.6275	NPC110741
Remote Similarity	0.6244	NPC473569
Remote Similarity	0.6209	NPC329747
Remote Similarity	0.6193	NPC85482
Remote Similarity	0.619	NPC13397
Remote Similarity	0.6182	NPC226914
Remote Similarity	0.6169	NPC70092
Remote Similarity	0.6168	NPC285558
Remote Similarity	0.6166	NPC285635
Remote Similarity	0.6164	NPC162530
Remote Similarity	0.6154	NPC476475
Remote Similarity	0.615	NPC52801
Remote Similarity	0.6145	NPC208022
Remote Similarity	0.6141	NPC476462
Remote Similarity	0.6096	NPC471762
Remote Similarity	0.6096	NPC66777
Remote Similarity	0.6093	NPC473422
Remote Similarity	0.6081	NPC473513
Remote Similarity	0.6075	NPC260601
Remote Similarity	0.6071	NPC299582
Remote Similarity	0.6058	NPC22476
Remote Similarity	0.6053	NPC187145
Remote Similarity	0.603	NPC258773
Remote Similarity	0.6029	NPC79213
Remote Similarity	0.6026	NPC30540
Remote Similarity	0.6022	NPC297584
Remote Similarity	0.6009	NPC475910
Remote Similarity	0.6	NPC472031
Remote Similarity	0.6	NPC84478
Remote Similarity	0.6	NPC472067
Remote Similarity	0.6	NPC472066
Remote Similarity	0.5983	NPC257851
Remote Similarity	0.5972	NPC198401
Remote Similarity	0.5966	NPC315632
Remote Similarity	0.5962	NPC100863
Remote Similarity	0.5957	NPC314954
Remote Similarity	0.5953	NPC111492
Remote Similarity	0.5946	NPC471080
Remote Similarity	0.5946	NPC469592
Remote Similarity	0.5917	NPC472068
Remote Similarity	0.5907	NPC315957
Remote Similarity	0.5905	NPC475253
Remote Similarity	0.5901	NPC94157
Remote Similarity	0.5897	NPC469428
Remote Similarity	0.5888	NPC230942
Remote Similarity	0.5888	NPC315498
Remote Similarity	0.5885	NPC17565
Remote Similarity	0.588	NPC470586
Remote Similarity	0.587	NPC237227
Remote Similarity	0.5867	NPC301163
Remote Similarity	0.5864	NPC308392
Remote Similarity	0.5858	NPC316756
Remote Similarity	0.5852	NPC65277
Remote Similarity	0.5844	NPC473185
Remote Similarity	0.5844	NPC157931
Remote Similarity	0.5841	NPC314948
Remote Similarity	0.5841	NPC473041
Remote Similarity	0.5841	NPC161804
Remote Similarity	0.5841	NPC469594
Remote Similarity	0.5841	NPC173080
Remote Similarity	0.5837	NPC469589
Remote Similarity	0.5833	NPC329793
Remote Similarity	0.5833	NPC25897
Remote Similarity	0.5826	NPC473460
Remote Similarity	0.5825	NPC161887
Remote Similarity	0.5822	NPC230313
Remote Similarity	0.5816	NPC26850
Remote Similarity	0.5812	NPC469554
Remote Similarity	0.5811	NPC167860
Remote Similarity	0.5811	NPC123976
Remote Similarity	0.581	NPC477186
Remote Similarity	0.5808	NPC177404
Remote Similarity	0.5808	NPC79911
Remote Similarity	0.5806	NPC214368
Remote Similarity	0.5804	NPC473006
Remote Similarity	0.5801	NPC471321
Remote Similarity	0.5801	NPC471306
Remote Similarity	0.5799	NPC470930
Remote Similarity	0.5789	NPC264782
Remote Similarity	0.5782	NPC474059
Remote Similarity	0.5779	NPC118511
Remote Similarity	0.5778	NPC189661
Remote Similarity	0.5773	NPC471736
Remote Similarity	0.5771	NPC303658
Remote Similarity	0.5769	NPC473987
Remote Similarity	0.5767	NPC478049
Remote Similarity	0.5767	NPC168750
Remote Similarity	0.5762	NPC469830
Remote Similarity	0.576	NPC127178
Remote Similarity	0.5758	NPC120798
Remote Similarity	0.5758	NPC115588
Remote Similarity	0.5756	NPC285941
Remote Similarity	0.5755	NPC1820
Remote Similarity	0.5752	NPC152768
Remote Similarity	0.5752	NPC148183
Remote Similarity	0.575	NPC24954
Remote Similarity	0.5746	NPC473179
Remote Similarity	0.5745	NPC101543
Remote Similarity	0.5744	NPC476568
Remote Similarity	0.5744	NPC26872
Remote Similarity	0.5743	NPC476518
Remote Similarity	0.5742	NPC20249
Remote Similarity	0.5742	NPC473007
Remote Similarity	0.5742	NPC42591
Remote Similarity	0.5741	NPC72211
Remote Similarity	0.574	NPC471304
Remote Similarity	0.5738	NPC476685
Remote Similarity	0.5738	NPC476689
Remote Similarity	0.5738	NPC476687
Remote Similarity	0.5734	NPC232727
Remote Similarity	0.5732	NPC41501
Remote Similarity	0.5729	NPC216816
Remote Similarity	0.5728	NPC287152
Remote Similarity	0.5727	NPC475147
Remote Similarity	0.5727	NPC471197
Remote Similarity	0.5727	NPC87714
Remote Similarity	0.5727	NPC305984
Remote Similarity	0.5726	NPC223242
Remote Similarity	0.5721	NPC176127
Remote Similarity	0.5721	NPC314659
Remote Similarity	0.5721	NPC132642
Remote Similarity	0.5721	NPC285192
Remote Similarity	0.5721	NPC98197
Remote Similarity	0.5714	NPC121658
Remote Similarity	0.5714	NPC471604
Remote Similarity	0.5714	NPC471532
Remote Similarity	0.5714	NPC14651
Remote Similarity	0.5708	NPC295898
Remote Similarity	0.5702	NPC160666
Remote Similarity	0.5702	NPC248601
Remote Similarity	0.5702	NPC471198
Remote Similarity	0.5702	NPC228206
Remote Similarity	0.5701	NPC246140
Remote Similarity	0.5701	NPC477161
Remote Similarity	0.5701	NPC261388
Remote Similarity	0.5701	NPC195787
Remote Similarity	0.569	NPC21638
Remote Similarity	0.5689	NPC26679
Remote Similarity	0.5689	NPC264176
Remote Similarity	0.5688	NPC67904
Remote Similarity	0.5688	NPC19872
Remote Similarity	0.5682	NPC476138
Remote Similarity	0.5682	NPC475774
Remote Similarity	0.5682	NPC245816
Remote Similarity	0.5681	NPC92803
Remote Similarity	0.5681	NPC203628
Remote Similarity	0.5678	NPC139373
Remote Similarity	0.5677	NPC213530
Remote Similarity	0.5677	NPC193267
Remote Similarity	0.5677	NPC9373
Remote Similarity	0.5676	NPC471155
Remote Similarity	0.5676	NPC478075
Remote Similarity	0.5674	NPC243626
Remote Similarity	0.5673	NPC219963
Remote Similarity	0.5673	NPC197335
Remote Similarity	0.5673	NPC266551
Remote Similarity	0.5664	NPC478074
Remote Similarity	0.5661	NPC212850
Remote Similarity	0.5661	NPC83289
Remote Similarity	0.5661	NPC189724
Remote Similarity	0.566	NPC242928
Remote Similarity	0.5657	NPC187022
Remote Similarity	0.5657	NPC80129
Remote Similarity	0.5656	NPC36229
Remote Similarity	0.5656	NPC476581
Remote Similarity	0.5656	NPC16452
Remote Similarity	0.5654	NPC473004
Remote Similarity	0.565	NPC270241
Remote Similarity	0.565	NPC476465
Remote Similarity	0.5649	NPC473183
Remote Similarity	0.5649	NPC131977
Remote Similarity	0.5648	NPC70259
Remote Similarity	0.5648	NPC194967
Remote Similarity	0.5648	NPC13880
Remote Similarity	0.5645	NPC29650
Remote Similarity	0.5644	NPC242923
Remote Similarity	0.5642	NPC241263
Remote Similarity	0.5642	NPC187558
Remote Similarity	0.564	NPC87391
Remote Similarity	0.5634	NPC473008
Remote Similarity	0.5633	NPC96321
Remote Similarity	0.5633	NPC77777
Remote Similarity	0.5631	NPC225400
Remote Similarity	0.563	NPC473184
Remote Similarity	0.5628	NPC84853
Remote Similarity	0.5625	NPC174758
Remote Similarity	0.5625	NPC475133
Remote Similarity	0.5625	NPC247298
Remote Similarity	0.5625	NPC174672
Remote Similarity	0.5625	NPC185782
Remote Similarity	0.5625	NPC473874
Remote Similarity	0.5625	NPC477160
Remote Similarity	0.5622	NPC272706
Remote Similarity	0.5622	NPC70956

Drug Structure

NPD6638 OpenBabel08211710072D 38 41 0 0 1 0 0 0 0 0999 V2000 7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.3301 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 -1.0000 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 4.5000 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 7.5000 -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 1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 C 0 0 3 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 4.5000 2.5981 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 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 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 7.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 N 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 P 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 32 1 0 0 0 0 2 32 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 36 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 22 2 0 0 0 0 9 24 2 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 33 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 17 28 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 29 2 3 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 34 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002131
DrugBank
ChEMBL
IUPHAR/BPS	7741
PharmaGKB
KEGG Drug
PubChem CID	57390074
ChEBI
CAS Number

Drug Properties

Molecular Weight	528.22
ALogP	-1.634
MLogP	3.22
XLogP	4.772
HDA	7
HBD	2
Rotatable Bonds	13
TPSA	91.37
RO5 Violation	0