NPASS drugs

Drug Information

Drug ID:	NPD5962
Drug Name:	Ralimetinib
Molecular Formula:	C24H29FN6
Canonical SMILES:	Fc1ccc(cc1)c1nc([nH]c1c1ccc2c(n1)n(CC(C)(C)C)c(=N)[nH]2)C(C)(C)C
Standard InCHI:	InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
Standard InCHIKey:	XPPBBJCBDOEXDN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5962

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	936
0.1-0.2	10909
0.2-0.3	13259
0.3-0.4	2522
0.4-0.5	1489
0.5-0.6	1218
0.6-0.7	489
0.7-0.8	65
0.8-0.85	3
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	0.8282	NPC114209
Intermediate Similarity	0.8161	NPC317054
Intermediate Similarity	0.8012	NPC470203
Intermediate Similarity	0.7979	NPC469308
Intermediate Similarity	0.7953	NPC470204
Intermediate Similarity	0.7939	NPC204141
Intermediate Similarity	0.7929	NPC476219
Intermediate Similarity	0.7929	NPC476297
Intermediate Similarity	0.7805	NPC115611
Intermediate Similarity	0.7778	NPC216159
Intermediate Similarity	0.7697	NPC284635
Intermediate Similarity	0.7657	NPC317105
Intermediate Similarity	0.7644	NPC122141
Intermediate Similarity	0.7607	NPC198988
Intermediate Similarity	0.7586	NPC300238
Intermediate Similarity	0.7543	NPC229173
Intermediate Similarity	0.7529	NPC201380
Intermediate Similarity	0.7529	NPC179787
Intermediate Similarity	0.75	NPC470233
Intermediate Similarity	0.7486	NPC474880
Intermediate Similarity	0.7486	NPC221786
Intermediate Similarity	0.7486	NPC475990
Intermediate Similarity	0.7485	NPC321911
Intermediate Similarity	0.7485	NPC2949
Intermediate Similarity	0.7485	NPC59084
Intermediate Similarity	0.7471	NPC63545
Intermediate Similarity	0.7462	NPC116555
Intermediate Similarity	0.7455	NPC325252
Intermediate Similarity	0.7446	NPC307191
Intermediate Similarity	0.744	NPC473868
Intermediate Similarity	0.744	NPC63157
Intermediate Similarity	0.7427	NPC469811
Intermediate Similarity	0.7426	NPC267811
Intermediate Similarity	0.7425	NPC88097
Intermediate Similarity	0.7418	NPC280852
Intermediate Similarity	0.741	NPC125746
Intermediate Similarity	0.74	NPC471603
Intermediate Similarity	0.736	NPC247987
Intermediate Similarity	0.7356	NPC325903
Intermediate Similarity	0.7303	NPC253687
Intermediate Similarity	0.7297	NPC16659
Intermediate Similarity	0.7293	NPC474897
Intermediate Similarity	0.7243	NPC265710
Intermediate Similarity	0.7241	NPC53947
Intermediate Similarity	0.7232	NPC236711
Intermediate Similarity	0.7225	NPC21605
Intermediate Similarity	0.7216	NPC120070
Intermediate Similarity	0.7209	NPC470440
Intermediate Similarity	0.7207	NPC225018
Intermediate Similarity	0.7193	NPC42483
Intermediate Similarity	0.7189	NPC473380
Intermediate Similarity	0.7189	NPC240088
Intermediate Similarity	0.7168	NPC288838
Intermediate Similarity	0.7168	NPC143872
Intermediate Similarity	0.7158	NPC82331
Intermediate Similarity	0.7152	NPC22079
Intermediate Similarity	0.7143	NPC218268
Intermediate Similarity	0.7143	NPC33421
Intermediate Similarity	0.7108	NPC475450
Intermediate Similarity	0.709	NPC108011
Intermediate Similarity	0.7083	NPC231536
Intermediate Similarity	0.7043	NPC474958
Intermediate Similarity	0.703	NPC71238
Intermediate Similarity	0.7024	NPC282247
Intermediate Similarity	0.7018	NPC110126
Intermediate Similarity	0.7018	NPC73767
Intermediate Similarity	0.7012	NPC250361
Intermediate Similarity	0.7009	NPC470323
Remote Similarity	0.6995	NPC49217
Remote Similarity	0.6989	NPC282531
Remote Similarity	0.6988	NPC473587
Remote Similarity	0.6977	NPC469768
Remote Similarity	0.6977	NPC469784
Remote Similarity	0.6977	NPC469767
Remote Similarity	0.6977	NPC469779
Remote Similarity	0.6977	NPC469780
Remote Similarity	0.6977	NPC935
Remote Similarity	0.6977	NPC267078
Remote Similarity	0.6977	NPC469783
Remote Similarity	0.6977	NPC469761
Remote Similarity	0.6975	NPC41174
Remote Similarity	0.6967	NPC130570
Remote Similarity	0.6946	NPC475428
Remote Similarity	0.6944	NPC216643
Remote Similarity	0.6944	NPC474357
Remote Similarity	0.694	NPC274229
Remote Similarity	0.6936	NPC469766
Remote Similarity	0.6935	NPC161861
Remote Similarity	0.6932	NPC470111
Remote Similarity	0.6928	NPC473762
Remote Similarity	0.6927	NPC17273
Remote Similarity	0.6927	NPC54981
Remote Similarity	0.6927	NPC141612
Remote Similarity	0.6927	NPC135601
Remote Similarity	0.6919	NPC97343
Remote Similarity	0.6911	NPC472294
Remote Similarity	0.6911	NPC21429
Remote Similarity	0.6906	NPC92796
Remote Similarity	0.6906	NPC135141
Remote Similarity	0.6905	NPC179365
Remote Similarity	0.6901	NPC105127
Remote Similarity	0.6901	NPC84911
Remote Similarity	0.6898	NPC471579
Remote Similarity	0.6897	NPC20144
Remote Similarity	0.6885	NPC21174
Remote Similarity	0.6885	NPC271797
Remote Similarity	0.6884	NPC69843
Remote Similarity	0.6872	NPC232798
Remote Similarity	0.6864	NPC473930
Remote Similarity	0.6854	NPC40070
Remote Similarity	0.6848	NPC2165
Remote Similarity	0.6848	NPC195507
Remote Similarity	0.6842	NPC261195
Remote Similarity	0.6842	NPC29886
Remote Similarity	0.6842	NPC96102
Remote Similarity	0.6821	NPC104483
Remote Similarity	0.6813	NPC56765
Remote Similarity	0.6798	NPC37548
Remote Similarity	0.6798	NPC2272
Remote Similarity	0.6784	NPC296437
Remote Similarity	0.6776	NPC44773
Remote Similarity	0.6776	NPC215584
Remote Similarity	0.6761	NPC242556
Remote Similarity	0.6755	NPC477611
Remote Similarity	0.6726	NPC39092
Remote Similarity	0.6723	NPC314372
Remote Similarity	0.6722	NPC469975
Remote Similarity	0.6717	NPC474180
Remote Similarity	0.6717	NPC188821
Remote Similarity	0.6706	NPC82295
Remote Similarity	0.6705	NPC190296
Remote Similarity	0.6703	NPC476118
Remote Similarity	0.6703	NPC478182
Remote Similarity	0.6703	NPC478184
Remote Similarity	0.6703	NPC90723
Remote Similarity	0.6686	NPC476521
Remote Similarity	0.6686	NPC279081
Remote Similarity	0.6685	NPC478186
Remote Similarity	0.6684	NPC317430
Remote Similarity	0.6684	NPC470205
Remote Similarity	0.6684	NPC471609
Remote Similarity	0.6667	NPC24678
Remote Similarity	0.6667	NPC314919
Remote Similarity	0.6667	NPC286427
Remote Similarity	0.6667	NPC280864
Remote Similarity	0.6667	NPC476433
Remote Similarity	0.6667	NPC472123
Remote Similarity	0.6667	NPC105818
Remote Similarity	0.6667	NPC81561
Remote Similarity	0.6667	NPC17751
Remote Similarity	0.6667	NPC476528
Remote Similarity	0.6652	NPC171393
Remote Similarity	0.6652	NPC295452
Remote Similarity	0.6649	NPC478185
Remote Similarity	0.6648	NPC477134
Remote Similarity	0.6648	NPC197068
Remote Similarity	0.6648	NPC38736
Remote Similarity	0.6648	NPC470507
Remote Similarity	0.6647	NPC470266
Remote Similarity	0.6632	NPC191415
Remote Similarity	0.663	NPC206819
Remote Similarity	0.663	NPC477591
Remote Similarity	0.663	NPC41257
Remote Similarity	0.663	NPC318065
Remote Similarity	0.6629	NPC312092
Remote Similarity	0.6629	NPC476522
Remote Similarity	0.6629	NPC476013
Remote Similarity	0.6629	NPC474986
Remote Similarity	0.6615	NPC15102
Remote Similarity	0.6615	NPC99939
Remote Similarity	0.6615	NPC308931
Remote Similarity	0.6614	NPC105758
Remote Similarity	0.6614	NPC476688
Remote Similarity	0.6614	NPC476686
Remote Similarity	0.6612	NPC285469
Remote Similarity	0.6611	NPC187951
Remote Similarity	0.6611	NPC124005
Remote Similarity	0.6609	NPC314102
Remote Similarity	0.6609	NPC251722
Remote Similarity	0.6606	NPC156003
Remote Similarity	0.6605	NPC148140
Remote Similarity	0.6599	NPC472289
Remote Similarity	0.6596	NPC278874
Remote Similarity	0.6593	NPC469760
Remote Similarity	0.6593	NPC469765
Remote Similarity	0.6593	NPC73952
Remote Similarity	0.6593	NPC469763
Remote Similarity	0.6593	NPC200214
Remote Similarity	0.6593	NPC25008
Remote Similarity	0.6593	NPC469786
Remote Similarity	0.6593	NPC259644
Remote Similarity	0.6591	NPC230002
Remote Similarity	0.6584	NPC265576
Remote Similarity	0.6584	NPC474389
Remote Similarity	0.658	NPC91179
Remote Similarity	0.6579	NPC252572
Remote Similarity	0.6579	NPC208060
Remote Similarity	0.6576	NPC299594
Remote Similarity	0.6575	NPC148592
Remote Similarity	0.657	NPC473362

Drug Structure

NPD5962 OpenBabel08211708292D 34 37 0 0 0 0 0 0 0 0999 V2000 -2.0303 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9353 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 -1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 -3.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -2.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -1.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 -3.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 -1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 -0.5274 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 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1263 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -3.8620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -1.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 0.2158 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 -2.0878 1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 1.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 27 2 0 0 0 0 17 20 2 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 20 31 1 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 22 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015097
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11539025
ChEBI
CAS Number

Drug Properties

Molecular Weight	420.24
ALogP	2.7138
MLogP	3.33
XLogP	7.127
HDA	6
HBD	3
Rotatable Bonds	12
TPSA	80.69
RO5 Violation	1