NPASS drugs

Drug Information

Drug ID:	NPD7288
Drug Name:	Brigatinib
Molecular Formula:	C29H39ClN7O2P
Canonical SMILES:	COc1cc(ccc1Nc1ncc(c(=Nc2ccccc2P(=O)(C)C)[nH]1)Cl)N1CCC(CC1)N1CCN(CC1)C
Standard InCHI:	InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
Standard InCHIKey:	AILRADAXUVEEIR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7288

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	478
0.1-0.2	8370
0.2-0.3	5180
0.3-0.4	12086
0.4-0.5	3450
0.5-0.6	1294
0.6-0.7	32
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	0.6856	NPC473432
Remote Similarity	0.6614	NPC315257
Remote Similarity	0.6513	NPC1527
Remote Similarity	0.6468	NPC118776
Remote Similarity	0.6318	NPC56271
Remote Similarity	0.628	NPC110741
Remote Similarity	0.625	NPC473569
Remote Similarity	0.6174	NPC314954
Remote Similarity	0.6173	NPC285635
Remote Similarity	0.6169	NPC73280
Remote Similarity	0.6104	NPC471762
Remote Similarity	0.6104	NPC66777
Remote Similarity	0.6101	NPC473422
Remote Similarity	0.6099	NPC471080
Remote Similarity	0.6099	NPC469592
Remote Similarity	0.6083	NPC52801
Remote Similarity	0.6065	NPC329747
Remote Similarity	0.6061	NPC187145
Remote Similarity	0.604	NPC258773
Remote Similarity	0.604	NPC85482
Remote Similarity	0.6038	NPC79213
Remote Similarity	0.6034	NPC30540
Remote Similarity	0.6031	NPC13397
Remote Similarity	0.6027	NPC285558
Remote Similarity	0.6027	NPC162530
Remote Similarity	0.6019	NPC70092
Remote Similarity	0.6018	NPC475910
Remote Similarity	0.6018	NPC308392
Remote Similarity	0.6008	NPC472067
Remote Similarity	0.6008	NPC472031
Remote Similarity	0.6008	NPC472066
Remote Similarity	0.6	NPC226914
Remote Similarity	0.5991	NPC469589
Remote Similarity	0.5991	NPC469594
Remote Similarity	0.5991	NPC257851
Remote Similarity	0.599	NPC161887
Remote Similarity	0.5989	NPC476475
Remote Similarity	0.5981	NPC198401
Remote Similarity	0.5979	NPC476462
Remote Similarity	0.5978	NPC208022
Remote Similarity	0.5964	NPC167860
Remote Similarity	0.5964	NPC123976
Remote Similarity	0.5963	NPC111492
Remote Similarity	0.5957	NPC469554
Remote Similarity	0.5947	NPC473513
Remote Similarity	0.5926	NPC472068
Remote Similarity	0.592	NPC299582
Remote Similarity	0.5917	NPC315957
Remote Similarity	0.5916	NPC260601
Remote Similarity	0.5915	NPC22476
Remote Similarity	0.5911	NPC476518
Remote Similarity	0.5905	NPC20249
Remote Similarity	0.5903	NPC148183
Remote Similarity	0.5903	NPC152768
Remote Similarity	0.5896	NPC477186
Remote Similarity	0.5895	NPC17565
Remote Similarity	0.589	NPC470586
Remote Similarity	0.589	NPC101543
Remote Similarity	0.5885	NPC473006
Remote Similarity	0.5882	NPC121658
Remote Similarity	0.5882	NPC14651
Remote Similarity	0.5877	NPC305984
Remote Similarity	0.5868	NPC316756
Remote Similarity	0.5862	NPC65277
Remote Similarity	0.586	NPC297584
Remote Similarity	0.5857	NPC84478
Remote Similarity	0.5855	NPC157931
Remote Similarity	0.5847	NPC475253
Remote Similarity	0.5845	NPC329793
Remote Similarity	0.5845	NPC25897
Remote Similarity	0.5841	NPC264176
Remote Similarity	0.5837	NPC115588
Remote Similarity	0.5837	NPC473460
Remote Similarity	0.5837	NPC21638
Remote Similarity	0.5837	NPC266551
Remote Similarity	0.5837	NPC219963
Remote Similarity	0.5826	NPC193267
Remote Similarity	0.5826	NPC213530
Remote Similarity	0.5826	NPC100863
Remote Similarity	0.5821	NPC216816
Remote Similarity	0.5821	NPC79911
Remote Similarity	0.5805	NPC223242
Remote Similarity	0.5801	NPC315632
Remote Similarity	0.5785	NPC471736
Remote Similarity	0.5783	NPC303658
Remote Similarity	0.5777	NPC111624
Remote Similarity	0.5775	NPC21425
Remote Similarity	0.5771	NPC120798
Remote Similarity	0.5771	NPC94157
Remote Similarity	0.576	NPC230313
Remote Similarity	0.5756	NPC139373
Remote Similarity	0.5751	NPC280272
Remote Similarity	0.575	NPC80129
Remote Similarity	0.575	NPC187022
Remote Similarity	0.575	NPC469428
Remote Similarity	0.5747	NPC232727
Remote Similarity	0.5745	NPC2497
Remote Similarity	0.5743	NPC230942
Remote Similarity	0.5743	NPC315498
Remote Similarity	0.5739	NPC471197
Remote Similarity	0.5735	NPC314659
Remote Similarity	0.5735	NPC98197
Remote Similarity	0.5733	NPC285192
Remote Similarity	0.5727	NPC471532
Remote Similarity	0.5726	NPC131977
Remote Similarity	0.5721	NPC301163
Remote Similarity	0.5721	NPC295898
Remote Similarity	0.572	NPC473185
Remote Similarity	0.5714	NPC226202
Remote Similarity	0.5714	NPC473041
Remote Similarity	0.5714	NPC237227
Remote Similarity	0.5714	NPC160666
Remote Similarity	0.5714	NPC261388
Remote Similarity	0.5714	NPC472111
Remote Similarity	0.5714	NPC248601
Remote Similarity	0.5714	NPC228206
Remote Similarity	0.5714	NPC173080
Remote Similarity	0.5714	NPC471198
Remote Similarity	0.5708	NPC314948
Remote Similarity	0.5708	NPC161804
Remote Similarity	0.5702	NPC26679
Remote Similarity	0.5701	NPC19872
Remote Similarity	0.5701	NPC67904
Remote Similarity	0.5695	NPC476138
Remote Similarity	0.5695	NPC245816
Remote Similarity	0.5694	NPC92803
Remote Similarity	0.5692	NPC9373
Remote Similarity	0.5689	NPC471155
Remote Similarity	0.5689	NPC478075
Remote Similarity	0.5687	NPC197335
Remote Similarity	0.5685	NPC26543
Remote Similarity	0.5681	NPC473007
Remote Similarity	0.5679	NPC469450
Remote Similarity	0.5676	NPC214368
Remote Similarity	0.5672	NPC26850
Remote Similarity	0.567	NPC16452
Remote Similarity	0.567	NPC470930
Remote Similarity	0.567	NPC476581
Remote Similarity	0.567	NPC36229
Remote Similarity	0.5665	NPC177404
Remote Similarity	0.5665	NPC472099
Remote Similarity	0.5664	NPC270241
Remote Similarity	0.5661	NPC29650
Remote Similarity	0.5661	NPC184680
Remote Similarity	0.5659	NPC475393
Remote Similarity	0.5658	NPC242923
Remote Similarity	0.5656	NPC187558
Remote Similarity	0.5654	NPC87391
Remote Similarity	0.5652	NPC189661
Remote Similarity	0.5648	NPC474059
Remote Similarity	0.5645	NPC471321
Remote Similarity	0.5645	NPC471306
Remote Similarity	0.5644	NPC225400
Remote Similarity	0.5642	NPC84853
Remote Similarity	0.5639	NPC174758
Remote Similarity	0.5639	NPC174672
Remote Similarity	0.5639	NPC185782
Remote Similarity	0.5639	NPC476116
Remote Similarity	0.5638	NPC301501
Remote Similarity	0.5638	NPC470785
Remote Similarity	0.5637	NPC118511
Remote Similarity	0.5636	NPC272706
Remote Similarity	0.5636	NPC478049
Remote Similarity	0.5633	NPC469452
Remote Similarity	0.5633	NPC469451
Remote Similarity	0.5632	NPC138365
Remote Similarity	0.5631	NPC121772
Remote Similarity	0.5631	NPC127178
Remote Similarity	0.5628	NPC469830
Remote Similarity	0.5628	NPC183407
Remote Similarity	0.5625	NPC66573
Remote Similarity	0.5625	NPC264782
Remote Similarity	0.5622	NPC473179
Remote Similarity	0.5622	NPC28510
Remote Similarity	0.5622	NPC1820
Remote Similarity	0.5619	NPC168750
Remote Similarity	0.5619	NPC470786
Remote Similarity	0.5619	NPC285941
Remote Similarity	0.5619	NPC472538
Remote Similarity	0.5615	NPC41501
Remote Similarity	0.5615	NPC471614
Remote Similarity	0.5615	NPC473987
Remote Similarity	0.5614	NPC471304
Remote Similarity	0.5611	NPC72211
Remote Similarity	0.561	NPC24954
Remote Similarity	0.5607	NPC42591
Remote Similarity	0.5605	NPC31930
Remote Similarity	0.5602	NPC217294
Remote Similarity	0.5602	NPC18890
Remote Similarity	0.56	NPC475147
Remote Similarity	0.56	NPC26872
Remote Similarity	0.56	NPC476568
Remote Similarity	0.56	NPC87714

Drug Structure

NPD7288 OpenBabel08211711362D 42 46 0 0 1 0 0 0 0 0999 V2000 9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 6.9282 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 1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 6.0622 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 7.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 6.0622 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 5.0000 5.1962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1962 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 0.5000 6.0622 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 -1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 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 -1.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 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 -0.0000 6.9282 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 -1.5000 6.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 25 2 0 0 0 0 8 27 2 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 36 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 37 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 21 37 1 0 0 0 0 22 36 1 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 28 32 2 3 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 38 40 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	583.26
ALogP	-1.6767
MLogP	3.44
XLogP	4.415
HDA	8
HBD	2
Rotatable Bonds	12
TPSA	94.61
RO5 Violation	0