NPASS drugs

Drug Information

Drug ID:	NPD6169
Drug Name:	Mubritinib
Molecular Formula:	C25H23F3N4O2
Canonical SMILES:	FC(c1ccc(cc1)/C=C/c1occ(n1)COc1ccc(cc1)CCCCn1nncc1)(F)F
Standard InCHI:	InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
Standard InCHIKey:	ZTFBIUXIQYRUNT-MDWZMJQESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6169

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	386
0.1-0.2	2825
0.2-0.3	9731
0.3-0.4	3623
0.4-0.5	12629
0.5-0.6	1588
0.6-0.7	108
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	0.6923	NPC141053
Remote Similarity	0.6847	NPC287208
Remote Similarity	0.6737	NPC196718
Remote Similarity	0.6725	NPC49195
Remote Similarity	0.6667	NPC102593
Remote Similarity	0.6598	NPC472434
Remote Similarity	0.657	NPC477585
Remote Similarity	0.657	NPC477590
Remote Similarity	0.657	NPC477588
Remote Similarity	0.657	NPC477586
Remote Similarity	0.6559	NPC26543
Remote Similarity	0.6545	NPC267928
Remote Similarity	0.652	NPC174758
Remote Similarity	0.6518	NPC475774
Remote Similarity	0.6508	NPC472436
Remote Similarity	0.6489	NPC257511
Remote Similarity	0.6488	NPC477587
Remote Similarity	0.6488	NPC477589
Remote Similarity	0.6481	NPC168209
Remote Similarity	0.6478	NPC161801
Remote Similarity	0.6463	NPC242923
Remote Similarity	0.6454	NPC472435
Remote Similarity	0.6407	NPC476287
Remote Similarity	0.6404	NPC82548
Remote Similarity	0.6403	NPC258048
Remote Similarity	0.6398	NPC243633
Remote Similarity	0.6398	NPC175150
Remote Similarity	0.6393	NPC101350
Remote Similarity	0.6384	NPC19872
Remote Similarity	0.6376	NPC174672
Remote Similarity	0.6364	NPC180504
Remote Similarity	0.6352	NPC274982
Remote Similarity	0.6352	NPC235685
Remote Similarity	0.6346	NPC254700
Remote Similarity	0.6335	NPC198673
Remote Similarity	0.6335	NPC84853
Remote Similarity	0.6333	NPC314954
Remote Similarity	0.6322	NPC469554
Remote Similarity	0.63	NPC476138
Remote Similarity	0.63	NPC245816
Remote Similarity	0.6299	NPC53534
Remote Similarity	0.6295	NPC168911
Remote Similarity	0.6281	NPC260434
Remote Similarity	0.6275	NPC99891
Remote Similarity	0.6271	NPC308906
Remote Similarity	0.6267	NPC187558
Remote Similarity	0.6255	NPC101543
Remote Similarity	0.6245	NPC323969
Remote Similarity	0.6239	NPC476829
Remote Similarity	0.6223	NPC26679
Remote Similarity	0.6222	NPC239954
Remote Similarity	0.622	NPC240384
Remote Similarity	0.6216	NPC152620
Remote Similarity	0.6203	NPC315804
Remote Similarity	0.6203	NPC313804
Remote Similarity	0.6195	NPC18487
Remote Similarity	0.6194	NPC314222
Remote Similarity	0.6194	NPC196449
Remote Similarity	0.6192	NPC216612
Remote Similarity	0.619	NPC63971
Remote Similarity	0.619	NPC91868
Remote Similarity	0.6178	NPC230683
Remote Similarity	0.6176	NPC54066
Remote Similarity	0.6175	NPC72715
Remote Similarity	0.6169	NPC471614
Remote Similarity	0.6167	NPC122436
Remote Similarity	0.616	NPC316224
Remote Similarity	0.616	NPC131885
Remote Similarity	0.616	NPC75179
Remote Similarity	0.6157	NPC186351
Remote Similarity	0.6154	NPC474428
Remote Similarity	0.6137	NPC269367
Remote Similarity	0.6128	NPC324361
Remote Similarity	0.6122	NPC29650
Remote Similarity	0.6114	NPC295898
Remote Similarity	0.6111	NPC146418
Remote Similarity	0.6102	NPC50562
Remote Similarity	0.6094	NPC185782
Remote Similarity	0.6091	NPC138365
Remote Similarity	0.6089	NPC280638
Remote Similarity	0.6087	NPC75498
Remote Similarity	0.6083	NPC17305
Remote Similarity	0.608	NPC148889
Remote Similarity	0.6076	NPC67658
Remote Similarity	0.607	NPC232727
Remote Similarity	0.6068	NPC123976
Remote Similarity	0.6068	NPC167860
Remote Similarity	0.6067	NPC298436
Remote Similarity	0.6066	NPC472923
Remote Similarity	0.6057	NPC473186
Remote Similarity	0.6034	NPC472286
Remote Similarity	0.6034	NPC16066
Remote Similarity	0.6034	NPC472287
Remote Similarity	0.6033	NPC476827
Remote Similarity	0.6033	NPC476826
Remote Similarity	0.6033	NPC476831
Remote Similarity	0.6025	NPC325683
Remote Similarity	0.6025	NPC314270
Remote Similarity	0.6018	NPC20249
Remote Similarity	0.6017	NPC53144
Remote Similarity	0.6017	NPC38237
Remote Similarity	0.6009	NPC212213
Remote Similarity	0.6009	NPC127085
Remote Similarity	0.6008	NPC477219
Remote Similarity	0.6008	NPC476830
Remote Similarity	0.6008	NPC39370
Remote Similarity	0.6008	NPC170114
Remote Similarity	0.6	NPC470586
Remote Similarity	0.5992	NPC236668
Remote Similarity	0.5991	NPC472259
Remote Similarity	0.5991	NPC470500
Remote Similarity	0.5984	NPC37924
Remote Similarity	0.5983	NPC12100
Remote Similarity	0.5983	NPC27041
Remote Similarity	0.5968	NPC220852
Remote Similarity	0.5967	NPC314633
Remote Similarity	0.5967	NPC205372
Remote Similarity	0.5966	NPC470549
Remote Similarity	0.5966	NPC146976
Remote Similarity	0.596	NPC285343
Remote Similarity	0.5959	NPC140296
Remote Similarity	0.5959	NPC476828
Remote Similarity	0.5958	NPC309919
Remote Similarity	0.5957	NPC176538
Remote Similarity	0.5955	NPC219963
Remote Similarity	0.5951	NPC160666
Remote Similarity	0.5949	NPC118940
Remote Similarity	0.5946	NPC295158
Remote Similarity	0.5945	NPC78609
Remote Similarity	0.5944	NPC182222
Remote Similarity	0.5943	NPC97746
Remote Similarity	0.5941	NPC288349
Remote Similarity	0.5941	NPC8022
Remote Similarity	0.5941	NPC470799
Remote Similarity	0.594	NPC316403
Remote Similarity	0.5935	NPC194740
Remote Similarity	0.5934	NPC193267
Remote Similarity	0.5934	NPC213530
Remote Similarity	0.5932	NPC123839
Remote Similarity	0.5927	NPC315411
Remote Similarity	0.5927	NPC322800
Remote Similarity	0.5927	NPC168135
Remote Similarity	0.5923	NPC285558
Remote Similarity	0.5914	NPC165964
Remote Similarity	0.5907	NPC30527
Remote Similarity	0.5906	NPC477806
Remote Similarity	0.5906	NPC477805
Remote Similarity	0.5906	NPC477796
Remote Similarity	0.5906	NPC477795
Remote Similarity	0.5905	NPC211813
Remote Similarity	0.5903	NPC226202
Remote Similarity	0.5902	NPC9373
Remote Similarity	0.5896	NPC15801
Remote Similarity	0.5894	NPC476832
Remote Similarity	0.5892	NPC303658
Remote Similarity	0.5891	NPC212850
Remote Similarity	0.5891	NPC189724
Remote Similarity	0.5891	NPC83289
Remote Similarity	0.5887	NPC177432
Remote Similarity	0.5887	NPC299035
Remote Similarity	0.5885	NPC60621
Remote Similarity	0.5882	NPC161887
Remote Similarity	0.5882	NPC264176
Remote Similarity	0.5882	NPC94157
Remote Similarity	0.5882	NPC118776
Remote Similarity	0.5882	NPC266551
Remote Similarity	0.588	NPC476518
Remote Similarity	0.588	NPC34770
Remote Similarity	0.588	NPC200836
Remote Similarity	0.5874	NPC241025
Remote Similarity	0.587	NPC472284
Remote Similarity	0.5868	NPC292958
Remote Similarity	0.5866	NPC166712
Remote Similarity	0.5865	NPC290689
Remote Similarity	0.5865	NPC470020
Remote Similarity	0.5865	NPC85273
Remote Similarity	0.5865	NPC470042
Remote Similarity	0.5863	NPC477218
Remote Similarity	0.5863	NPC475196
Remote Similarity	0.5859	NPC195268
Remote Similarity	0.5859	NPC324149
Remote Similarity	0.5859	NPC133140
Remote Similarity	0.5856	NPC470903
Remote Similarity	0.5856	NPC470112
Remote Similarity	0.5856	NPC167763
Remote Similarity	0.5856	NPC185197
Remote Similarity	0.5854	NPC24370
Remote Similarity	0.5854	NPC319232
Remote Similarity	0.5854	NPC247298
Remote Similarity	0.5853	NPC121658
Remote Similarity	0.5853	NPC14651
Remote Similarity	0.5851	NPC305984
Remote Similarity	0.5847	NPC266249
Remote Similarity	0.5843	NPC208364
Remote Similarity	0.584	NPC329631
Remote Similarity	0.5833	NPC28945
Remote Similarity	0.5833	NPC477979
Remote Similarity	0.5833	NPC184680
Remote Similarity	0.583	NPC284678
Remote Similarity	0.583	NPC323244

Drug Structure

NPD6169 OpenBabel08211709092D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.8135 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2764 -2.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1424 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4104 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1424 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0084 -1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4104 -0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 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 -5.9671 0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4617 1.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2764 -1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0084 -2.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9617 0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5443 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8745 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3745 -3.9707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.3745 -3.9707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.7405 -2.6047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6308 -0.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 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 -5.3793 1.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4398 1.3898 0.0000 O 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 15 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 20 2 0 0 0 0 5 10 2 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 19 2 0 0 0 0 7 12 2 0 0 0 0 7 19 1 0 0 0 0 8 13 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 32 1 0 0 0 0 16 32 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 21 25 1 0 0 0 0 22 30 1 0 0 0 0 23 33 1 0 0 0 0 24 30 2 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000347
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6444692
ChEBI
CAS Number

Drug Properties

Molecular Weight	468.18
ALogP	0.7805
MLogP	3.22
XLogP	7.752
HDA	4
HBD	0
Rotatable Bonds	14
TPSA	65.97
RO5 Violation	2