NPASS drugs

Drug Information

Drug ID:	NPD7404
Drug Name:	Antrafenine
Molecular Formula:	C30H26F6N4O2
Canonical SMILES:	O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)
Standard InCHIKey:	NWGGKKGAFZIVBJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7404

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	365
0.1-0.2	2347
0.2-0.3	9775
0.3-0.4	11560
0.4-0.5	3956
0.5-0.6	1506
0.6-0.7	1278
0.7-0.8	102
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	0.8009	NPC123839
Intermediate Similarity	0.7915	NPC266249
Intermediate Similarity	0.774	NPC474916
Intermediate Similarity	0.7707	NPC138370
Intermediate Similarity	0.7685	NPC118940
Intermediate Similarity	0.7604	NPC318299
Intermediate Similarity	0.7569	NPC317752
Intermediate Similarity	0.7549	NPC282103
Intermediate Similarity	0.7523	NPC327592
Intermediate Similarity	0.7512	NPC135950
Intermediate Similarity	0.7488	NPC317373
Intermediate Similarity	0.7455	NPC477979
Intermediate Similarity	0.7453	NPC103361
Intermediate Similarity	0.7424	NPC49547
Intermediate Similarity	0.7415	NPC467063
Intermediate Similarity	0.7393	NPC245916
Intermediate Similarity	0.7371	NPC123395
Intermediate Similarity	0.7343	NPC90415
Intermediate Similarity	0.7342	NPC36405
Intermediate Similarity	0.7333	NPC216550
Intermediate Similarity	0.7331	NPC208522
Intermediate Similarity	0.7325	NPC74575
Intermediate Similarity	0.7309	NPC469727
Intermediate Similarity	0.7308	NPC278434
Intermediate Similarity	0.7301	NPC216612
Intermediate Similarity	0.7282	NPC243058
Intermediate Similarity	0.7269	NPC229893
Intermediate Similarity	0.7269	NPC328318
Intermediate Similarity	0.7269	NPC328596
Intermediate Similarity	0.7251	NPC272458
Intermediate Similarity	0.7248	NPC82053
Intermediate Similarity	0.723	NPC128244
Intermediate Similarity	0.7229	NPC477112
Intermediate Similarity	0.7229	NPC260434
Intermediate Similarity	0.7228	NPC249614
Intermediate Similarity	0.7222	NPC471944
Intermediate Similarity	0.7215	NPC243850
Intermediate Similarity	0.7215	NPC142385
Intermediate Similarity	0.7202	NPC132539
Intermediate Similarity	0.7195	NPC309845
Intermediate Similarity	0.7175	NPC221100
Intermediate Similarity	0.7175	NPC234078
Intermediate Similarity	0.7171	NPC219848
Intermediate Similarity	0.7169	NPC314855
Intermediate Similarity	0.7169	NPC472064
Intermediate Similarity	0.7169	NPC313345
Intermediate Similarity	0.7169	NPC313796
Intermediate Similarity	0.7169	NPC315638
Intermediate Similarity	0.7163	NPC67288
Intermediate Similarity	0.7163	NPC203635
Intermediate Similarity	0.7163	NPC284678
Intermediate Similarity	0.715	NPC472116
Intermediate Similarity	0.7149	NPC472070
Intermediate Similarity	0.7137	NPC182222
Intermediate Similarity	0.7136	NPC256268
Intermediate Similarity	0.7136	NPC315545
Intermediate Similarity	0.7136	NPC314297
Intermediate Similarity	0.713	NPC470018
Intermediate Similarity	0.7123	NPC289086
Intermediate Similarity	0.7118	NPC322482
Intermediate Similarity	0.7111	NPC471192
Intermediate Similarity	0.711	NPC57398
Intermediate Similarity	0.7109	NPC63199
Intermediate Similarity	0.7109	NPC196251
Intermediate Similarity	0.7109	NPC111602
Intermediate Similarity	0.7109	NPC102338
Intermediate Similarity	0.7101	NPC72905
Intermediate Similarity	0.7098	NPC236424
Intermediate Similarity	0.7098	NPC306644
Intermediate Similarity	0.7094	NPC329631
Intermediate Similarity	0.7091	NPC238457
Intermediate Similarity	0.7085	NPC72956
Intermediate Similarity	0.7081	NPC207851
Intermediate Similarity	0.708	NPC27041
Intermediate Similarity	0.7075	NPC469489
Intermediate Similarity	0.7067	NPC274842
Intermediate Similarity	0.7067	NPC478157
Intermediate Similarity	0.7064	NPC327769
Intermediate Similarity	0.7061	NPC53534
Intermediate Similarity	0.7061	NPC472099
Intermediate Similarity	0.7059	NPC477065
Intermediate Similarity	0.7056	NPC198673
Intermediate Similarity	0.7054	NPC153980
Intermediate Similarity	0.7054	NPC6865
Intermediate Similarity	0.7054	NPC244856
Intermediate Similarity	0.7051	NPC81535
Intermediate Similarity	0.7046	NPC101350
Intermediate Similarity	0.704	NPC314834
Intermediate Similarity	0.704	NPC470020
Intermediate Similarity	0.7039	NPC84347
Intermediate Similarity	0.7037	NPC167710
Intermediate Similarity	0.7034	NPC477549
Intermediate Similarity	0.7023	NPC220151
Intermediate Similarity	0.7023	NPC19692
Intermediate Similarity	0.7014	NPC472065
Intermediate Similarity	0.7009	NPC315062
Intermediate Similarity	0.7009	NPC55493
Intermediate Similarity	0.7005	NPC237188
Intermediate Similarity	0.7005	NPC34837
Intermediate Similarity	0.7005	NPC168911
Intermediate Similarity	0.7004	NPC235685
Intermediate Similarity	0.7004	NPC312645
Intermediate Similarity	0.7	NPC477788
Remote Similarity	0.6992	NPC478083
Remote Similarity	0.6991	NPC237740
Remote Similarity	0.6991	NPC109922
Remote Similarity	0.6978	NPC471194
Remote Similarity	0.6978	NPC471193
Remote Similarity	0.6974	NPC75600
Remote Similarity	0.6974	NPC158020
Remote Similarity	0.6974	NPC473089
Remote Similarity	0.6974	NPC6576
Remote Similarity	0.6974	NPC212768
Remote Similarity	0.6974	NPC473115
Remote Similarity	0.697	NPC122436
Remote Similarity	0.697	NPC107287
Remote Similarity	0.6968	NPC314648
Remote Similarity	0.6966	NPC116622
Remote Similarity	0.696	NPC132385
Remote Similarity	0.696	NPC152620
Remote Similarity	0.6959	NPC90229
Remote Similarity	0.6957	NPC471743
Remote Similarity	0.6957	NPC477903
Remote Similarity	0.6955	NPC472062
Remote Similarity	0.6955	NPC472063
Remote Similarity	0.6955	NPC270515
Remote Similarity	0.6955	NPC472069
Remote Similarity	0.6955	NPC193761
Remote Similarity	0.6953	NPC192712
Remote Similarity	0.6952	NPC102755
Remote Similarity	0.6951	NPC470280
Remote Similarity	0.6942	NPC191310
Remote Similarity	0.6941	NPC312870
Remote Similarity	0.6941	NPC199851
Remote Similarity	0.6941	NPC294909
Remote Similarity	0.6941	NPC254240
Remote Similarity	0.6941	NPC128265
Remote Similarity	0.694	NPC477899
Remote Similarity	0.694	NPC477900
Remote Similarity	0.6936	NPC475303
Remote Similarity	0.6936	NPC475596
Remote Similarity	0.6936	NPC267853
Remote Similarity	0.6936	NPC316841
Remote Similarity	0.6934	NPC17273
Remote Similarity	0.6934	NPC160381
Remote Similarity	0.6934	NPC135601
Remote Similarity	0.6934	NPC141612
Remote Similarity	0.6933	NPC470022
Remote Similarity	0.6933	NPC82370
Remote Similarity	0.6927	NPC239954
Remote Similarity	0.6923	NPC14325
Remote Similarity	0.6923	NPC157583
Remote Similarity	0.6923	NPC28848
Remote Similarity	0.692	NPC316411
Remote Similarity	0.6917	NPC148889
Remote Similarity	0.6916	NPC83111
Remote Similarity	0.6916	NPC4421
Remote Similarity	0.6913	NPC477901
Remote Similarity	0.6912	NPC41717
Remote Similarity	0.691	NPC473506
Remote Similarity	0.691	NPC24370
Remote Similarity	0.691	NPC319232
Remote Similarity	0.6908	NPC469938
Remote Similarity	0.6907	NPC244897
Remote Similarity	0.6907	NPC30456
Remote Similarity	0.6898	NPC137353
Remote Similarity	0.6898	NPC326422
Remote Similarity	0.6895	NPC284338
Remote Similarity	0.6895	NPC241024
Remote Similarity	0.6886	NPC152768
Remote Similarity	0.6886	NPC148183
Remote Similarity	0.6881	NPC106824
Remote Similarity	0.688	NPC328186
Remote Similarity	0.688	NPC475600
Remote Similarity	0.688	NPC475631
Remote Similarity	0.688	NPC228377
Remote Similarity	0.688	NPC476110
Remote Similarity	0.688	NPC477787
Remote Similarity	0.688	NPC122968
Remote Similarity	0.688	NPC475258
Remote Similarity	0.688	NPC257851
Remote Similarity	0.688	NPC87152
Remote Similarity	0.6875	NPC203754
Remote Similarity	0.6875	NPC150048
Remote Similarity	0.6872	NPC143533
Remote Similarity	0.6872	NPC89508
Remote Similarity	0.687	NPC74360
Remote Similarity	0.6866	NPC202812
Remote Similarity	0.6864	NPC214428
Remote Similarity	0.6861	NPC309498
Remote Similarity	0.6853	NPC235364
Remote Similarity	0.6853	NPC127026
Remote Similarity	0.6853	NPC127720
Remote Similarity	0.6851	NPC314954
Remote Similarity	0.6851	NPC33949
Remote Similarity	0.6851	NPC471977
Remote Similarity	0.6851	NPC475644
Remote Similarity	0.6851	NPC470486
Remote Similarity	0.6851	NPC471190
Remote Similarity	0.6851	NPC471762

Drug Structure

NPD7404 OpenBabel08211712022D 43 47 0 0 0 0 0 0 0 0999 V2000 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9904 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 F 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 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 20 1 0 0 0 0 5 22 2 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 38 1 0 0 0 0 26 38 1 0 0 0 0 27 37 2 0 0 0 0 28 41 2 0 0 0 0 28 42 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 38 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01419
ChEMBL	CHEMBL345524
IUPHAR/BPS
PharmaGKB	PA164784000
KEGG Drug
PubChem CID
ChEBI	135841
CAS Number	55300-29-3

Drug Properties

Molecular Weight	588.20
ALogP	1.7807
MLogP	3.44
XLogP	8.763
HDA	6
HBD	1
Rotatable Bonds	16
TPSA	57.7
RO5 Violation	1