NPASS drugs

Drug Information

Drug ID:	NPD4401
Drug Name:	Dovitinib Lactate
Molecular Formula:	C21H21FN6O.C3H6O3.H2O
Canonical SMILES:	OC(=O)[C@@H](O)C.CN1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1c(O)nc2c(c1N)c(F)ccc2.O
Standard InCHI:	InChI=1S/C21H21FN6O.C3H6O3.H2O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29;1-2(4)3(5)6;/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29);2,4H,1H3,(H,5,6);1H2/t;2-;/m.0./s1
Standard InCHIKey:	QDPVYZNVVQQULH-TYOUJGAFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4401

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	606
0.1-0.2	6312
0.2-0.3	7957
0.3-0.4	11510
0.4-0.5	2468
0.5-0.6	1283
0.6-0.7	716
0.7-0.8	37
0.8-0.85	1
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	0.8255	NPC471603
Intermediate Similarity	0.7803	NPC130570
Intermediate Similarity	0.7789	NPC208060
Intermediate Similarity	0.7734	NPC477891
Intermediate Similarity	0.765	NPC476686
Intermediate Similarity	0.765	NPC476688
Intermediate Similarity	0.765	NPC105758
Intermediate Similarity	0.7638	NPC278874
Intermediate Similarity	0.7596	NPC472289
Intermediate Similarity	0.7561	NPC144114
Intermediate Similarity	0.7431	NPC475070
Intermediate Similarity	0.7424	NPC2497
Intermediate Similarity	0.7384	NPC39092
Intermediate Similarity	0.735	NPC224632
Intermediate Similarity	0.734	NPC164664
Intermediate Similarity	0.7324	NPC324149
Intermediate Similarity	0.7301	NPC476041
Intermediate Similarity	0.7301	NPC304926
Intermediate Similarity	0.7248	NPC249040
Intermediate Similarity	0.7238	NPC295452
Intermediate Similarity	0.7238	NPC171393
Intermediate Similarity	0.7237	NPC213530
Intermediate Similarity	0.7237	NPC193267
Intermediate Similarity	0.7236	NPC63109
Intermediate Similarity	0.7181	NPC183407
Intermediate Similarity	0.7167	NPC187145
Intermediate Similarity	0.7162	NPC48317
Intermediate Similarity	0.7143	NPC476116
Intermediate Similarity	0.7136	NPC254762
Intermediate Similarity	0.7124	NPC103687
Intermediate Similarity	0.7124	NPC132631
Intermediate Similarity	0.7111	NPC5145
Intermediate Similarity	0.7072	NPC223427
Intermediate Similarity	0.704	NPC470500
Intermediate Similarity	0.7035	NPC167860
Intermediate Similarity	0.7035	NPC123976
Intermediate Similarity	0.7018	NPC282247
Intermediate Similarity	0.7013	NPC250178
Remote Similarity	0.6996	NPC220851
Remote Similarity	0.6986	NPC242209
Remote Similarity	0.6982	NPC469308
Remote Similarity	0.6976	NPC476118
Remote Similarity	0.6974	NPC294620
Remote Similarity	0.6968	NPC476167
Remote Similarity	0.6967	NPC72980
Remote Similarity	0.6957	NPC317430
Remote Similarity	0.6944	NPC230805
Remote Similarity	0.6942	NPC477861
Remote Similarity	0.6938	NPC472123
Remote Similarity	0.6938	NPC474409
Remote Similarity	0.6935	NPC114209
Remote Similarity	0.6923	NPC472031
Remote Similarity	0.6923	NPC472067
Remote Similarity	0.6923	NPC472066
Remote Similarity	0.6923	NPC192315
Remote Similarity	0.6916	NPC472294
Remote Similarity	0.6916	NPC190007
Remote Similarity	0.6905	NPC317054
Remote Similarity	0.6887	NPC232340
Remote Similarity	0.6884	NPC94943
Remote Similarity	0.6878	NPC6215
Remote Similarity	0.6878	NPC470126
Remote Similarity	0.6873	NPC77101
Remote Similarity	0.6869	NPC48938
Remote Similarity	0.6865	NPC74619
Remote Similarity	0.6864	NPC195314
Remote Similarity	0.6851	NPC162748
Remote Similarity	0.6849	NPC253580
Remote Similarity	0.6849	NPC314954
Remote Similarity	0.6847	NPC476219
Remote Similarity	0.6822	NPC314394
Remote Similarity	0.6798	NPC475910
Remote Similarity	0.6797	NPC471080
Remote Similarity	0.6797	NPC469592
Remote Similarity	0.6792	NPC160666
Remote Similarity	0.6791	NPC212535
Remote Similarity	0.6777	NPC471294
Remote Similarity	0.6771	NPC265576
Remote Similarity	0.6762	NPC30540
Remote Similarity	0.6756	NPC232727
Remote Similarity	0.6749	NPC295228
Remote Similarity	0.674	NPC285558
Remote Similarity	0.6738	NPC322064
Remote Similarity	0.6733	NPC288445
Remote Similarity	0.6732	NPC141353
Remote Similarity	0.6729	NPC88363
Remote Similarity	0.6725	NPC477111
Remote Similarity	0.6722	NPC476451
Remote Similarity	0.672	NPC51854
Remote Similarity	0.6713	NPC472108
Remote Similarity	0.6713	NPC139291
Remote Similarity	0.6711	NPC329747
Remote Similarity	0.6709	NPC280272
Remote Similarity	0.6707	NPC472068
Remote Similarity	0.6698	NPC259545
Remote Similarity	0.6697	NPC171171
Remote Similarity	0.6697	NPC314573
Remote Similarity	0.6697	NPC99666
Remote Similarity	0.6693	NPC56271
Remote Similarity	0.6683	NPC470203
Remote Similarity	0.6681	NPC473362
Remote Similarity	0.6681	NPC166492
Remote Similarity	0.6681	NPC469594
Remote Similarity	0.668	NPC9729
Remote Similarity	0.6667	NPC189812
Remote Similarity	0.6667	NPC329688
Remote Similarity	0.6667	NPC330009
Remote Similarity	0.6667	NPC46580
Remote Similarity	0.6652	NPC208751
Remote Similarity	0.6651	NPC159319
Remote Similarity	0.6651	NPC97367
Remote Similarity	0.6651	NPC15102
Remote Similarity	0.6639	NPC156003
Remote Similarity	0.6639	NPC471762
Remote Similarity	0.6638	NPC27041
Remote Similarity	0.6638	NPC477113
Remote Similarity	0.6637	NPC176538
Remote Similarity	0.6637	NPC329793
Remote Similarity	0.6637	NPC19872
Remote Similarity	0.6636	NPC128751
Remote Similarity	0.6636	NPC246700
Remote Similarity	0.6635	NPC470204
Remote Similarity	0.6633	NPC284635
Remote Similarity	0.6626	NPC469554
Remote Similarity	0.6626	NPC101543
Remote Similarity	0.6626	NPC41679
Remote Similarity	0.6623	NPC200836
Remote Similarity	0.6623	NPC53144
Remote Similarity	0.6606	NPC284678
Remote Similarity	0.6606	NPC106833
Remote Similarity	0.6606	NPC204717
Remote Similarity	0.6606	NPC469497
Remote Similarity	0.6605	NPC96890
Remote Similarity	0.6603	NPC47298
Remote Similarity	0.6603	NPC315214
Remote Similarity	0.6602	NPC476297
Remote Similarity	0.6602	NPC150447
Remote Similarity	0.66	NPC60553
Remote Similarity	0.6598	NPC107160
Remote Similarity	0.6597	NPC470502
Remote Similarity	0.6597	NPC310118
Remote Similarity	0.6597	NPC473317
Remote Similarity	0.6596	NPC469928
Remote Similarity	0.6595	NPC475422
Remote Similarity	0.6594	NPC470505
Remote Similarity	0.6585	NPC184225
Remote Similarity	0.6584	NPC21461
Remote Similarity	0.6584	NPC204141
Remote Similarity	0.658	NPC87755
Remote Similarity	0.658	NPC477633
Remote Similarity	0.6578	NPC243834
Remote Similarity	0.6578	NPC77555
Remote Similarity	0.6578	NPC474188
Remote Similarity	0.6578	NPC153042
Remote Similarity	0.6578	NPC70956
Remote Similarity	0.6575	NPC314002
Remote Similarity	0.6573	NPC81175
Remote Similarity	0.6571	NPC32028
Remote Similarity	0.657	NPC66777
Remote Similarity	0.6569	NPC470501
Remote Similarity	0.6567	NPC242923
Remote Similarity	0.6565	NPC475288
Remote Similarity	0.656	NPC220765
Remote Similarity	0.656	NPC19679
Remote Similarity	0.656	NPC133306
Remote Similarity	0.6556	NPC60006
Remote Similarity	0.6555	NPC229173
Remote Similarity	0.6555	NPC131718
Remote Similarity	0.655	NPC476098
Remote Similarity	0.6545	NPC477549
Remote Similarity	0.6543	NPC69843
Remote Similarity	0.6542	NPC470503
Remote Similarity	0.6538	NPC128084
Remote Similarity	0.6532	NPC469470
Remote Similarity	0.6532	NPC469501
Remote Similarity	0.6529	NPC157931
Remote Similarity	0.6525	NPC477110
Remote Similarity	0.6525	NPC8022
Remote Similarity	0.6525	NPC470799
Remote Similarity	0.652	NPC18487
Remote Similarity	0.6515	NPC98371
Remote Similarity	0.6515	NPC313884
Remote Similarity	0.6515	NPC125597
Remote Similarity	0.6511	NPC250448
Remote Similarity	0.6511	NPC477610
Remote Similarity	0.6509	NPC71238
Remote Similarity	0.6507	NPC475112
Remote Similarity	0.6507	NPC84508
Remote Similarity	0.6507	NPC291535
Remote Similarity	0.6507	NPC475085
Remote Similarity	0.6507	NPC211813
Remote Similarity	0.6498	NPC267811
Remote Similarity	0.6498	NPC469727
Remote Similarity	0.6491	NPC121772
Remote Similarity	0.6485	NPC272174
Remote Similarity	0.6484	NPC472109
Remote Similarity	0.6484	NPC472110
Remote Similarity	0.6483	NPC250835
Remote Similarity	0.6481	NPC280852
Remote Similarity	0.648	NPC473312

Drug Structure

NPD4401 OpenBabel08211705262D 44 46 0 0 1 0 0 0 0 0999 V2000 11.7350 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4049 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8690 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1369 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4049 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -2.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -3.9071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8690 -5.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1369 -4.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.6962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -8.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -4.8581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4670 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 29 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 29 40 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 36 44 1 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	392.18
ALogP	-0.9758
MLogP	2.89
XLogP	1.806
HDA	6
HBD	3
Rotatable Bonds	6
TPSA	94.3
RO5 Violation	0