NPASS drugs

Drug Information

Drug ID:	NPD7191
Drug Name:	Fosdagrocorat
Molecular Formula:	C29H30F3N2O5P
Canonical SMILES:	O=C(c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(OP(=O)(O)O)C(F)(F)F)Cc1ccccc1)Nc1cccnc1C
Standard InCHI:	InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1
Standard InCHIKey:	BVXLAHSJXXSWFF-KEKPKEOLSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7191

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	330
0.1-0.2	1780
0.2-0.3	7193
0.3-0.4	15052
0.4-0.5	3886
0.5-0.6	1640
0.6-0.7	989
0.7-0.8	20
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	0.7286	NPC471997
Intermediate Similarity	0.7177	NPC477041
Intermediate Similarity	0.7177	NPC477044
Intermediate Similarity	0.715	NPC213468
Intermediate Similarity	0.7143	NPC477045
Intermediate Similarity	0.7121	NPC477976
Intermediate Similarity	0.7095	NPC34837
Intermediate Similarity	0.7089	NPC317701
Intermediate Similarity	0.7085	NPC139763
Intermediate Similarity	0.7081	NPC11445
Intermediate Similarity	0.7056	NPC70949
Intermediate Similarity	0.7056	NPC477043
Intermediate Similarity	0.7035	NPC476491
Intermediate Similarity	0.7033	NPC195239
Intermediate Similarity	0.7033	NPC157828
Intermediate Similarity	0.703	NPC477042
Intermediate Similarity	0.7023	NPC472064
Intermediate Similarity	0.7019	NPC47190
Intermediate Similarity	0.7015	NPC237188
Intermediate Similarity	0.701	NPC46895
Remote Similarity	0.6995	NPC191415
Remote Similarity	0.6995	NPC300183
Remote Similarity	0.6986	NPC153980
Remote Similarity	0.6986	NPC6865
Remote Similarity	0.6982	NPC477714
Remote Similarity	0.6972	NPC470020
Remote Similarity	0.6961	NPC470205
Remote Similarity	0.6946	NPC300688
Remote Similarity	0.6942	NPC94752
Remote Similarity	0.6941	NPC72956
Remote Similarity	0.6938	NPC216550
Remote Similarity	0.6937	NPC477715
Remote Similarity	0.6931	NPC157583
Remote Similarity	0.6923	NPC324091
Remote Similarity	0.6905	NPC326422
Remote Similarity	0.6904	NPC478182
Remote Similarity	0.6897	NPC248462
Remote Similarity	0.689	NPC473763
Remote Similarity	0.689	NPC117244
Remote Similarity	0.6884	NPC472063
Remote Similarity	0.6884	NPC472062
Remote Similarity	0.6884	NPC472069
Remote Similarity	0.6872	NPC181502
Remote Similarity	0.6872	NPC85066
Remote Similarity	0.687	NPC475303
Remote Similarity	0.687	NPC316841
Remote Similarity	0.687	NPC475596
Remote Similarity	0.6869	NPC252338
Remote Similarity	0.6866	NPC472065
Remote Similarity	0.6863	NPC61011
Remote Similarity	0.6863	NPC73994
Remote Similarity	0.6854	NPC474916
Remote Similarity	0.6847	NPC151939
Remote Similarity	0.6845	NPC467063
Remote Similarity	0.6845	NPC228835
Remote Similarity	0.684	NPC30456
Remote Similarity	0.6839	NPC70406
Remote Similarity	0.6837	NPC80681
Remote Similarity	0.6835	NPC208522
Remote Similarity	0.6833	NPC471194
Remote Similarity	0.6833	NPC471193
Remote Similarity	0.683	NPC212768
Remote Similarity	0.683	NPC75600
Remote Similarity	0.683	NPC473089
Remote Similarity	0.683	NPC6576
Remote Similarity	0.683	NPC473115
Remote Similarity	0.683	NPC158020
Remote Similarity	0.6822	NPC81535
Remote Similarity	0.6818	NPC265100
Remote Similarity	0.6816	NPC471192
Remote Similarity	0.6816	NPC203614
Remote Similarity	0.6816	NPC204491
Remote Similarity	0.6812	NPC133003
Remote Similarity	0.681	NPC476460
Remote Similarity	0.6808	NPC227582
Remote Similarity	0.6806	NPC260900
Remote Similarity	0.6804	NPC127677
Remote Similarity	0.6804	NPC258062
Remote Similarity	0.6796	NPC102755
Remote Similarity	0.6791	NPC470279
Remote Similarity	0.6786	NPC27041
Remote Similarity	0.6784	NPC127720
Remote Similarity	0.6784	NPC477975
Remote Similarity	0.6784	NPC127026
Remote Similarity	0.6784	NPC477788
Remote Similarity	0.6781	NPC475406
Remote Similarity	0.6781	NPC327769
Remote Similarity	0.6779	NPC62749
Remote Similarity	0.6779	NPC141612
Remote Similarity	0.6779	NPC17273
Remote Similarity	0.6779	NPC135601
Remote Similarity	0.6777	NPC272458
Remote Similarity	0.6774	NPC98715
Remote Similarity	0.6773	NPC271862
Remote Similarity	0.6769	NPC470018
Remote Similarity	0.6768	NPC478185
Remote Similarity	0.6767	NPC49547
Remote Similarity	0.6765	NPC83774
Remote Similarity	0.6765	NPC284775
Remote Similarity	0.6763	NPC477003
Remote Similarity	0.6761	NPC128244
Remote Similarity	0.6758	NPC46225
Remote Similarity	0.6758	NPC225821
Remote Similarity	0.6756	NPC473310
Remote Similarity	0.6754	NPC471980
Remote Similarity	0.6752	NPC327904
Remote Similarity	0.6752	NPC38959
Remote Similarity	0.6751	NPC293487
Remote Similarity	0.675	NPC56233
Remote Similarity	0.6745	NPC103230
Remote Similarity	0.6744	NPC74413
Remote Similarity	0.6744	NPC284338
Remote Similarity	0.6739	NPC476110
Remote Similarity	0.6739	NPC122968
Remote Similarity	0.6739	NPC475631
Remote Similarity	0.6739	NPC228377
Remote Similarity	0.6739	NPC475600
Remote Similarity	0.6739	NPC74575
Remote Similarity	0.6739	NPC477787
Remote Similarity	0.6739	NPC328186
Remote Similarity	0.6739	NPC87152
Remote Similarity	0.6738	NPC70155
Remote Similarity	0.6734	NPC478184
Remote Similarity	0.6729	NPC106824
Remote Similarity	0.6729	NPC167710
Remote Similarity	0.6728	NPC143977
Remote Similarity	0.6728	NPC328318
Remote Similarity	0.6728	NPC328596
Remote Similarity	0.6716	NPC201700
Remote Similarity	0.6714	NPC103119
Remote Similarity	0.6714	NPC213629
Remote Similarity	0.6714	NPC255909
Remote Similarity	0.6713	NPC121327
Remote Similarity	0.671	NPC471977
Remote Similarity	0.671	NPC475644
Remote Similarity	0.671	NPC471190
Remote Similarity	0.671	NPC470486
Remote Similarity	0.6699	NPC99428
Remote Similarity	0.6699	NPC235684
Remote Similarity	0.6698	NPC265576
Remote Similarity	0.6697	NPC472070
Remote Similarity	0.6696	NPC4421
Remote Similarity	0.6683	NPC64436
Remote Similarity	0.6683	NPC21429
Remote Similarity	0.6681	NPC266192
Remote Similarity	0.6681	NPC281049
Remote Similarity	0.6667	NPC237414
Remote Similarity	0.6667	NPC469529
Remote Similarity	0.6667	NPC42678
Remote Similarity	0.6667	NPC327592
Remote Similarity	0.6667	NPC289086
Remote Similarity	0.6667	NPC477909
Remote Similarity	0.6667	NPC478183
Remote Similarity	0.6667	NPC477907
Remote Similarity	0.6667	NPC477903
Remote Similarity	0.6652	NPC221100
Remote Similarity	0.6652	NPC301368
Remote Similarity	0.6652	NPC234078
Remote Similarity	0.6652	NPC266249
Remote Similarity	0.6652	NPC141428
Remote Similarity	0.6652	NPC292416
Remote Similarity	0.6652	NPC473689
Remote Similarity	0.6652	NPC84815
Remote Similarity	0.6651	NPC99939
Remote Similarity	0.6651	NPC57398
Remote Similarity	0.6651	NPC308931
Remote Similarity	0.665	NPC11126
Remote Similarity	0.6638	NPC170751
Remote Similarity	0.6638	NPC191382
Remote Similarity	0.6638	NPC56109
Remote Similarity	0.6636	NPC79129
Remote Similarity	0.6636	NPC317373
Remote Similarity	0.6636	NPC249150
Remote Similarity	0.6636	NPC49196
Remote Similarity	0.6636	NPC195461
Remote Similarity	0.6636	NPC313985
Remote Similarity	0.6636	NPC81654
Remote Similarity	0.6634	NPC151635
Remote Similarity	0.6633	NPC251391
Remote Similarity	0.6624	NPC244839
Remote Similarity	0.6624	NPC320324
Remote Similarity	0.6624	NPC319880
Remote Similarity	0.6623	NPC473506
Remote Similarity	0.6623	NPC267926
Remote Similarity	0.6622	NPC162860
Remote Similarity	0.6622	NPC478158
Remote Similarity	0.6622	NPC478157
Remote Similarity	0.662	NPC50503
Remote Similarity	0.6617	NPC71132
Remote Similarity	0.6609	NPC76565
Remote Similarity	0.6609	NPC229893
Remote Similarity	0.6609	NPC57797
Remote Similarity	0.6609	NPC250807
Remote Similarity	0.6608	NPC62367
Remote Similarity	0.6607	NPC87856
Remote Similarity	0.6607	NPC118940
Remote Similarity	0.6607	NPC151976
Remote Similarity	0.6607	NPC75634
Remote Similarity	0.6606	NPC54420
Remote Similarity	0.6605	NPC79356

Drug Structure

NPD7191 OpenBabel08211711362D 43 47 0 0 1 0 0 0 0 0999 V2000 8.3660 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -4.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 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 1.0000 0.0000 0.0000 O 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 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 2 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 33 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 19 25 2 0 0 0 0 19 33 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 6 0 0 0 24 27 1 0 0 0 0 25 34 1 0 0 0 0 26 34 1 0 0 0 0 26 35 2 0 0 0 0 27 17 1 6 0 0 0 28 29 1 0 0 0 0 28 39 1 6 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 34 41 1 0 0 0 0 36 40 1 0 0 0 0 36 42 1 0 0 0 0 37 40 1 0 0 0 0 37 43 1 0 0 0 0 38 40 2 0 0 0 0 39 40 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	574.18
ALogP	0.7005
MLogP	3.44
XLogP	9.334
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	118.56
RO5 Violation	1