NPASS drugs

Drug Information

Drug ID:	NPD7859
Drug Name:	Foretinib
Molecular Formula:	C34H34F2N4O6
Canonical SMILES:	COc1cc2c(ccnc2cc1OCCCN1CCOCC1)Oc1ccc(cc1F)N=C(C1(CC1)C(=O)Nc1ccc(cc1)F)O
Standard InCHI:	InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
Standard InCHIKey:	CXQHYVUVSFXTMY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7859

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	377
0.1-0.2	2145
0.2-0.3	9689
0.3-0.4	4385
0.4-0.5	10571
0.5-0.6	2424
0.6-0.7	1148
0.7-0.8	151
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	0.7857	NPC201508
Intermediate Similarity	0.7851	NPC290689
Intermediate Similarity	0.7792	NPC96584
Intermediate Similarity	0.7792	NPC255800
Intermediate Similarity	0.7654	NPC295228
Intermediate Similarity	0.7632	NPC476581
Intermediate Similarity	0.7632	NPC16452
Intermediate Similarity	0.7632	NPC36229
Intermediate Similarity	0.7629	NPC202605
Intermediate Similarity	0.7629	NPC112206
Intermediate Similarity	0.757	NPC56271
Intermediate Similarity	0.7566	NPC476582
Intermediate Similarity	0.7566	NPC4071
Intermediate Similarity	0.7566	NPC476578
Intermediate Similarity	0.7529	NPC284685
Intermediate Similarity	0.7521	NPC266931
Intermediate Similarity	0.75	NPC31930
Intermediate Similarity	0.7481	NPC132385
Intermediate Similarity	0.7479	NPC316981
Intermediate Similarity	0.7478	NPC264166
Intermediate Similarity	0.7478	NPC47059
Intermediate Similarity	0.7478	NPC118832
Intermediate Similarity	0.7478	NPC329708
Intermediate Similarity	0.7478	NPC165349
Intermediate Similarity	0.7478	NPC274291
Intermediate Similarity	0.746	NPC99891
Intermediate Similarity	0.7447	NPC162530
Intermediate Similarity	0.7418	NPC476999
Intermediate Similarity	0.7417	NPC280272
Intermediate Similarity	0.7409	NPC184680
Intermediate Similarity	0.7407	NPC476997
Intermediate Similarity	0.7404	NPC296482
Intermediate Similarity	0.7404	NPC202768
Intermediate Similarity	0.7404	NPC53069
Intermediate Similarity	0.74	NPC188400
Intermediate Similarity	0.7395	NPC473822
Intermediate Similarity	0.7385	NPC100734
Intermediate Similarity	0.7385	NPC315634
Intermediate Similarity	0.7385	NPC88923
Intermediate Similarity	0.7379	NPC470785
Intermediate Similarity	0.7378	NPC195268
Intermediate Similarity	0.7378	NPC133140
Intermediate Similarity	0.7377	NPC476996
Intermediate Similarity	0.7377	NPC476998
Intermediate Similarity	0.7364	NPC193267
Intermediate Similarity	0.7364	NPC213530
Intermediate Similarity	0.7359	NPC473460
Intermediate Similarity	0.7339	NPC476995
Intermediate Similarity	0.7339	NPC313189
Intermediate Similarity	0.7336	NPC476994
Intermediate Similarity	0.7328	NPC277351
Intermediate Similarity	0.7328	NPC285558
Intermediate Similarity	0.7322	NPC173080
Intermediate Similarity	0.7317	NPC469554
Intermediate Similarity	0.7283	NPC270515
Intermediate Similarity	0.7273	NPC122463
Intermediate Similarity	0.7257	NPC171409
Intermediate Similarity	0.7257	NPC96405
Intermediate Similarity	0.7256	NPC471303
Intermediate Similarity	0.7254	NPC214980
Intermediate Similarity	0.725	NPC469594
Intermediate Similarity	0.7246	NPC219664
Intermediate Similarity	0.7246	NPC167860
Intermediate Similarity	0.7246	NPC123976
Intermediate Similarity	0.724	NPC470784
Intermediate Similarity	0.7231	NPC191489
Intermediate Similarity	0.7229	NPC315957
Intermediate Similarity	0.7209	NPC472435
Intermediate Similarity	0.7208	NPC473513
Intermediate Similarity	0.7206	NPC217176
Intermediate Similarity	0.72	NPC473183
Intermediate Similarity	0.7192	NPC472436
Intermediate Similarity	0.7191	NPC135549
Intermediate Similarity	0.719	NPC174049
Intermediate Similarity	0.7188	NPC26543
Intermediate Similarity	0.7185	NPC203168
Intermediate Similarity	0.7178	NPC100079
Intermediate Similarity	0.7178	NPC23614
Intermediate Similarity	0.7177	NPC101543
Intermediate Similarity	0.7167	NPC66815
Intermediate Similarity	0.7167	NPC199277
Intermediate Similarity	0.7167	NPC135887
Intermediate Similarity	0.7166	NPC469792
Intermediate Similarity	0.7166	NPC326363
Intermediate Similarity	0.7165	NPC284141
Intermediate Similarity	0.7165	NPC208522
Intermediate Similarity	0.7155	NPC149471
Intermediate Similarity	0.7155	NPC271215
Intermediate Similarity	0.7155	NPC234197
Intermediate Similarity	0.7155	NPC471080
Intermediate Similarity	0.7155	NPC469592
Intermediate Similarity	0.7149	NPC472111
Intermediate Similarity	0.7149	NPC323752
Intermediate Similarity	0.7143	NPC473449
Intermediate Similarity	0.7137	NPC475253
Intermediate Similarity	0.7131	NPC118121
Intermediate Similarity	0.7131	NPC469589
Intermediate Similarity	0.7125	NPC235076
Intermediate Similarity	0.712	NPC473184
Intermediate Similarity	0.7115	NPC119134
Intermediate Similarity	0.7115	NPC217554
Intermediate Similarity	0.7114	NPC24370
Intermediate Similarity	0.7114	NPC319232
Intermediate Similarity	0.7107	NPC204446
Intermediate Similarity	0.7103	NPC474183
Intermediate Similarity	0.7101	NPC188420
Intermediate Similarity	0.7099	NPC89549
Intermediate Similarity	0.7098	NPC472434
Intermediate Similarity	0.7098	NPC78609
Intermediate Similarity	0.7097	NPC24019
Intermediate Similarity	0.7096	NPC260909
Intermediate Similarity	0.7095	NPC288349
Intermediate Similarity	0.709	NPC60621
Intermediate Similarity	0.7085	NPC110151
Intermediate Similarity	0.7083	NPC236668
Intermediate Similarity	0.7082	NPC477019
Intermediate Similarity	0.7078	NPC46451
Intermediate Similarity	0.7077	NPC478080
Intermediate Similarity	0.7074	NPC237901
Intermediate Similarity	0.7074	NPC195788
Intermediate Similarity	0.707	NPC58209
Intermediate Similarity	0.7068	NPC478009
Intermediate Similarity	0.7068	NPC477531
Intermediate Similarity	0.7059	NPC174758
Intermediate Similarity	0.7056	NPC251090
Intermediate Similarity	0.7056	NPC252251
Intermediate Similarity	0.7056	NPC314954
Intermediate Similarity	0.7054	NPC146976
Intermediate Similarity	0.7052	NPC325976
Intermediate Similarity	0.7049	NPC477533
Intermediate Similarity	0.7049	NPC128115
Intermediate Similarity	0.7043	NPC307963
Intermediate Similarity	0.7042	NPC26679
Intermediate Similarity	0.7042	NPC251160
Intermediate Similarity	0.7036	NPC11408
Intermediate Similarity	0.7034	NPC473422
Intermediate Similarity	0.7028	NPC209174
Intermediate Similarity	0.7027	NPC133609
Intermediate Similarity	0.702	NPC310118
Intermediate Similarity	0.702	NPC477532
Intermediate Similarity	0.702	NPC166712
Intermediate Similarity	0.7017	NPC475910
Intermediate Similarity	0.7017	NPC82548
Intermediate Similarity	0.7016	NPC473185
Intermediate Similarity	0.7012	NPC473105
Intermediate Similarity	0.7008	NPC17565
Intermediate Similarity	0.7008	NPC168922
Intermediate Similarity	0.7008	NPC475816
Intermediate Similarity	0.7008	NPC41501
Intermediate Similarity	0.7004	NPC21638
Intermediate Similarity	0.7	NPC208284
Remote Similarity	0.6996	NPC305984
Remote Similarity	0.6992	NPC160100
Remote Similarity	0.6987	NPC471561
Remote Similarity	0.6984	NPC34770
Remote Similarity	0.6982	NPC312872
Remote Similarity	0.698	NPC472099
Remote Similarity	0.6979	NPC232727
Remote Similarity	0.6976	NPC200888
Remote Similarity	0.6975	NPC116701
Remote Similarity	0.6973	NPC329982
Remote Similarity	0.6972	NPC49547
Remote Similarity	0.6972	NPC474192
Remote Similarity	0.6972	NPC475720
Remote Similarity	0.6969	NPC166722
Remote Similarity	0.6967	NPC303658
Remote Similarity	0.6964	NPC65277
Remote Similarity	0.6958	NPC5145
Remote Similarity	0.6957	NPC92111
Remote Similarity	0.6955	NPC152620
Remote Similarity	0.6955	NPC470799
Remote Similarity	0.6955	NPC8022
Remote Similarity	0.6955	NPC477110
Remote Similarity	0.6955	NPC170114
Remote Similarity	0.6947	NPC303374
Remote Similarity	0.6947	NPC9482
Remote Similarity	0.694	NPC478010
Remote Similarity	0.694	NPC326634
Remote Similarity	0.6936	NPC176538
Remote Similarity	0.6935	NPC189079
Remote Similarity	0.6932	NPC478006
Remote Similarity	0.6926	NPC316224
Remote Similarity	0.6926	NPC15406
Remote Similarity	0.6923	NPC203373
Remote Similarity	0.6923	NPC127085
Remote Similarity	0.6923	NPC210434
Remote Similarity	0.692	NPC53534
Remote Similarity	0.692	NPC223427
Remote Similarity	0.692	NPC475774
Remote Similarity	0.692	NPC162484
Remote Similarity	0.6917	NPC90875
Remote Similarity	0.6917	NPC185782
Remote Similarity	0.6917	NPC253675
Remote Similarity	0.6917	NPC174672
Remote Similarity	0.6914	NPC470549
Remote Similarity	0.6914	NPC210296
Remote Similarity	0.6914	NPC81175
Remote Similarity	0.6913	NPC76748
Remote Similarity	0.6911	NPC132642
Remote Similarity	0.6911	NPC54066

Drug Structure

NPD7859 OpenBabel08211712032D 48 53 0 0 0 0 0 0 0 0999 V2000 -0.0000 1.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 -5.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -6.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -4.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -6.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 -3.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 -6.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -5.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1999 -6.8704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.9444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -2.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -4.9074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -2.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -2.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -3.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -4.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -5.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 22 2 0 0 0 0 4 6 2 0 0 0 0 4 22 1 0 0 0 0 5 23 2 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 34 1 0 0 0 0 12 37 2 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 45 1 0 0 0 0 17 44 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 25 2 0 0 0 0 20 30 1 0 0 0 0 21 27 2 0 0 0 0 21 31 1 0 0 0 0 22 35 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 46 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 43 1 0 0 0 0 31 45 1 0 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 32 41 2 0 0 0 0 33 34 1 0 0 0 0 33 39 2 3 0 0 0 33 42 1 0 0 0 0 38 47 1 0 0 0 0 42 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000265
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	42642645
ChEBI
CAS Number

Drug Properties

Molecular Weight	632.24
ALogP	-0.7213
MLogP	3.88
XLogP	5.715
HDA	7
HBD	2
Rotatable Bonds	17
TPSA	114.74
RO5 Violation	2