NPASS drugs

Drug Information

Drug ID:	NPD7997
Drug Name:
Molecular Formula:	C36H35F3N2O4
Canonical SMILES:	COC(c1cccc(c1)C(F)(F)F)CNCCOC(=O)c1ccc(cc1)CCN=C(CC1c2ccccc2c2c1cccc2)O
Standard InCHI:	InChI=1S/C36H35F3N2O4/c1-44-33(26-7-6-8-27(21-26)36(37,38)39)23-40-19-20-45-35(43)25-15-13-24(14-16-25)17-18-41-34(42)22-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32/h2-16,21,32-33,40H,17-20,22-23H2,1H3,(H,41,42)
Standard InCHIKey:	ASWYZRRXMGAWGN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7997

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	126
0.1-0.2	786
0.2-0.3	1826
0.3-0.4	5205
0.4-0.5	11933
0.5-0.6	9902
0.6-0.7	1095
0.7-0.8	17
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	0.7824	NPC476750
Intermediate Similarity	0.7701	NPC476749
Intermediate Similarity	0.7375	NPC246913
Intermediate Similarity	0.7294	NPC470274
Intermediate Similarity	0.7283	NPC93343
Intermediate Similarity	0.7246	NPC473922
Intermediate Similarity	0.7134	NPC203486
Intermediate Similarity	0.7091	NPC478140
Intermediate Similarity	0.7062	NPC73644
Intermediate Similarity	0.703	NPC126516
Intermediate Similarity	0.703	NPC329913
Intermediate Similarity	0.703	NPC48929
Intermediate Similarity	0.7019	NPC210950
Intermediate Similarity	0.7019	NPC473220
Intermediate Similarity	0.7019	NPC199738
Intermediate Similarity	0.7019	NPC470753
Intermediate Similarity	0.7012	NPC313663
Remote Similarity	0.6957	NPC470765
Remote Similarity	0.6947	NPC124626
Remote Similarity	0.6914	NPC275839
Remote Similarity	0.6894	NPC4974
Remote Similarity	0.6867	NPC472656
Remote Similarity	0.6848	NPC470278
Remote Similarity	0.6848	NPC72915
Remote Similarity	0.6805	NPC153007
Remote Similarity	0.6774	NPC475427
Remote Similarity	0.6771	NPC329790
Remote Similarity	0.6771	NPC327699
Remote Similarity	0.6748	NPC275576
Remote Similarity	0.6725	NPC475651
Remote Similarity	0.6709	NPC228318
Remote Similarity	0.6709	NPC45794
Remote Similarity	0.6708	NPC160493
Remote Similarity	0.6707	NPC169913
Remote Similarity	0.6706	NPC475373
Remote Similarity	0.6686	NPC473602
Remote Similarity	0.6686	NPC224491
Remote Similarity	0.6684	NPC477998
Remote Similarity	0.6667	NPC25768
Remote Similarity	0.6667	NPC57628
Remote Similarity	0.6667	NPC476974
Remote Similarity	0.6667	NPC475578
Remote Similarity	0.6667	NPC472569
Remote Similarity	0.6667	NPC163719
Remote Similarity	0.6667	NPC70716
Remote Similarity	0.6667	NPC472570
Remote Similarity	0.6667	NPC95265
Remote Similarity	0.6667	NPC115797
Remote Similarity	0.6667	NPC472573
Remote Similarity	0.6667	NPC51448
Remote Similarity	0.6667	NPC125106
Remote Similarity	0.6667	NPC135121
Remote Similarity	0.6667	NPC95810
Remote Similarity	0.6667	NPC40488
Remote Similarity	0.6667	NPC475122
Remote Similarity	0.6667	NPC11685
Remote Similarity	0.6667	NPC188865
Remote Similarity	0.6649	NPC30171
Remote Similarity	0.6648	NPC313299
Remote Similarity	0.6648	NPC281717
Remote Similarity	0.663	NPC235460
Remote Similarity	0.6629	NPC200471
Remote Similarity	0.6629	NPC472575
Remote Similarity	0.6629	NPC469349
Remote Similarity	0.6629	NPC29704
Remote Similarity	0.6629	NPC472568
Remote Similarity	0.6629	NPC184817
Remote Similarity	0.6629	NPC70403
Remote Similarity	0.6629	NPC470159
Remote Similarity	0.6629	NPC177940
Remote Similarity	0.6629	NPC96903
Remote Similarity	0.6629	NPC471104
Remote Similarity	0.6629	NPC158663
Remote Similarity	0.6629	NPC472556
Remote Similarity	0.6629	NPC171525
Remote Similarity	0.6629	NPC470157
Remote Similarity	0.6629	NPC279442
Remote Similarity	0.6629	NPC472572
Remote Similarity	0.6629	NPC476973
Remote Similarity	0.6629	NPC473088
Remote Similarity	0.6629	NPC174982
Remote Similarity	0.6629	NPC472571
Remote Similarity	0.6628	NPC234548
Remote Similarity	0.6628	NPC248287
Remote Similarity	0.6626	NPC318067
Remote Similarity	0.6617	NPC475223
Remote Similarity	0.6615	NPC473400
Remote Similarity	0.6615	NPC324251
Remote Similarity	0.6615	NPC471629
Remote Similarity	0.6615	NPC206211
Remote Similarity	0.6615	NPC275170
Remote Similarity	0.6615	NPC306001
Remote Similarity	0.6615	NPC471754
Remote Similarity	0.6615	NPC317882
Remote Similarity	0.661	NPC266265
Remote Similarity	0.661	NPC92293
Remote Similarity	0.661	NPC76103
Remote Similarity	0.661	NPC471101
Remote Similarity	0.661	NPC301556
Remote Similarity	0.661	NPC270590
Remote Similarity	0.6609	NPC163087
Remote Similarity	0.6609	NPC477468
Remote Similarity	0.66	NPC469689
Remote Similarity	0.66	NPC471031
Remote Similarity	0.6587	NPC82712
Remote Similarity	0.6587	NPC475138
Remote Similarity	0.6585	NPC295664
Remote Similarity	0.6584	NPC190663
Remote Similarity	0.6584	NPC246983
Remote Similarity	0.6584	NPC475448
Remote Similarity	0.6583	NPC473558
Remote Similarity	0.6583	NPC473490
Remote Similarity	0.6576	NPC253738
Remote Similarity	0.6573	NPC252156
Remote Similarity	0.6573	NPC473667
Remote Similarity	0.6573	NPC31829
Remote Similarity	0.6571	NPC67777
Remote Similarity	0.6571	NPC51314
Remote Similarity	0.6571	NPC470152
Remote Similarity	0.6571	NPC241951
Remote Similarity	0.6571	NPC475759
Remote Similarity	0.6571	NPC328824
Remote Similarity	0.657	NPC214550
Remote Similarity	0.657	NPC210591
Remote Similarity	0.657	NPC475652
Remote Similarity	0.657	NPC472395
Remote Similarity	0.657	NPC472371
Remote Similarity	0.6568	NPC132847
Remote Similarity	0.6566	NPC321072
Remote Similarity	0.6566	NPC242662
Remote Similarity	0.6566	NPC215892
Remote Similarity	0.6566	NPC191193
Remote Similarity	0.6564	NPC35996
Remote Similarity	0.6562	NPC310467
Remote Similarity	0.6556	NPC472658
Remote Similarity	0.6556	NPC472657
Remote Similarity	0.6552	NPC201244
Remote Similarity	0.6552	NPC477217
Remote Similarity	0.6548	NPC124690
Remote Similarity	0.6548	NPC205
Remote Similarity	0.6548	NPC172769
Remote Similarity	0.6548	NPC166521
Remote Similarity	0.6548	NPC184195
Remote Similarity	0.6548	NPC281470
Remote Similarity	0.6543	NPC144547
Remote Similarity	0.6538	NPC66208
Remote Similarity	0.6536	NPC96308
Remote Similarity	0.6533	NPC471606
Remote Similarity	0.6533	NPC281629
Remote Similarity	0.6533	NPC208553
Remote Similarity	0.6533	NPC181964
Remote Similarity	0.6532	NPC48017
Remote Similarity	0.6532	NPC161069
Remote Similarity	0.6532	NPC184747
Remote Similarity	0.6532	NPC473613
Remote Similarity	0.6532	NPC147880
Remote Similarity	0.6532	NPC43241
Remote Similarity	0.6532	NPC476094
Remote Similarity	0.6532	NPC473758
Remote Similarity	0.6532	NPC211137
Remote Similarity	0.6532	NPC200592
Remote Similarity	0.6532	NPC473060
Remote Similarity	0.6532	NPC473109
Remote Similarity	0.6532	NPC473081
Remote Similarity	0.6532	NPC4341
Remote Similarity	0.6532	NPC473085
Remote Similarity	0.6532	NPC473112
Remote Similarity	0.6531	NPC473300
Remote Similarity	0.6531	NPC453583
Remote Similarity	0.6531	NPC475336
Remote Similarity	0.6524	NPC473938
Remote Similarity	0.6524	NPC85511
Remote Similarity	0.6519	NPC56635
Remote Similarity	0.6519	NPC221275
Remote Similarity	0.6517	NPC473215
Remote Similarity	0.6517	NPC476975
Remote Similarity	0.6514	NPC246480
Remote Similarity	0.6514	NPC475429
Remote Similarity	0.6514	NPC270498
Remote Similarity	0.6514	NPC139067
Remote Similarity	0.6514	NPC191082
Remote Similarity	0.6514	NPC177340
Remote Similarity	0.6514	NPC473673
Remote Similarity	0.6514	NPC91703
Remote Similarity	0.6514	NPC147217
Remote Similarity	0.6512	NPC283375
Remote Similarity	0.6512	NPC183122
Remote Similarity	0.6509	NPC140311
Remote Similarity	0.6509	NPC244866
Remote Similarity	0.6503	NPC26285
Remote Similarity	0.65	NPC469574
Remote Similarity	0.65	NPC169328
Remote Similarity	0.6497	NPC128368
Remote Similarity	0.6497	NPC476757
Remote Similarity	0.6497	NPC67246
Remote Similarity	0.6497	NPC33372
Remote Similarity	0.6497	NPC474935
Remote Similarity	0.6494	NPC16912
Remote Similarity	0.6494	NPC266374
Remote Similarity	0.6488	NPC147561

Drug Structure

NPD7997 OpenBabel08211712032D 47 51 0 0 1 0 0 0 0 0999 V2000 1.1318 7.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -5.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 -9.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -4.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -9.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 6.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 5.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 7.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -4.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -8.1035 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 -0.8660 -1.5000 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 -0.0000 -1.0000 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 7.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 4.8045 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 6.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 7.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -6.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -7.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 -5.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -7.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -6.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 5.7990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 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 -1.2953 8.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 9.7727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 8.8591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 9.5514 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 4.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 6.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 4.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 26 1 0 0 0 0 8 27 2 0 0 0 0 9 28 2 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 15 1 0 0 0 0 13 24 2 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 32 1 0 0 0 0 22 34 1 0 0 0 0 23 33 1 0 0 0 0 23 40 1 0 0 0 0 25 35 1 0 0 0 0 26 33 1 0 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 33 44 1 0 0 0 0 34 41 2 3 0 0 0 34 42 1 0 0 0 0 35 43 2 0 0 0 0 35 45 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 40 46 1 0 0 0 0 42 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008159
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3074609
ChEBI
CAS Number

Drug Properties

Molecular Weight	616.25
ALogP	0.3845
MLogP	4.43
XLogP	12.114
HDA	6
HBD	2
Rotatable Bonds	20
TPSA	80.15
RO5 Violation	2