NPASS drugs

Drug Information

Drug ID:	NPD5808
Drug Name:
Molecular Formula:	C24H19F3O4
Canonical SMILES:	O[C@@H]1[C@H](COc2c1ccc(c2)c1cc(ccc1C(=O)O)C(F)(F)F)Cc1ccccc1
Standard InCHI:	InChI=1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1
Standard InCHIKey:	NZQDWKCNBOELAI-KSFYIVLOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5808

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	276
0.1-0.2	1105
0.2-0.3	1990
0.3-0.4	4788
0.4-0.5	8383
0.5-0.6	3202
0.6-0.7	6030
0.7-0.8	4985
0.8-0.85	130
0.85-0.9	1
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
High Similarity	0.8707	NPC473499
Intermediate Similarity	0.8487	NPC211565
Intermediate Similarity	0.8431	NPC478163
Intermediate Similarity	0.8397	NPC44606
Intermediate Similarity	0.8387	NPC475890
Intermediate Similarity	0.8366	NPC60389
Intermediate Similarity	0.8365	NPC4950
Intermediate Similarity	0.8365	NPC226287
Intermediate Similarity	0.8354	NPC313304
Intermediate Similarity	0.8302	NPC67197
Intermediate Similarity	0.8291	NPC478161
Intermediate Similarity	0.8291	NPC3898
Intermediate Similarity	0.8291	NPC478159
Intermediate Similarity	0.828	NPC474533
Intermediate Similarity	0.828	NPC474534
Intermediate Similarity	0.8267	NPC476191
Intermediate Similarity	0.825	NPC195167
Intermediate Similarity	0.825	NPC239118
Intermediate Similarity	0.8228	NPC477691
Intermediate Similarity	0.8221	NPC178281
Intermediate Similarity	0.8217	NPC78835
Intermediate Similarity	0.8217	NPC316960
Intermediate Similarity	0.8217	NPC39819
Intermediate Similarity	0.8217	NPC48671
Intermediate Similarity	0.8217	NPC309512
Intermediate Similarity	0.8217	NPC204561
Intermediate Similarity	0.8217	NPC148945
Intermediate Similarity	0.8217	NPC317715
Intermediate Similarity	0.8199	NPC292863
Intermediate Similarity	0.8199	NPC184326
Intermediate Similarity	0.8187	NPC158542
Intermediate Similarity	0.8182	NPC97662
Intermediate Similarity	0.8176	NPC274876
Intermediate Similarity	0.8165	NPC477690
Intermediate Similarity	0.8165	NPC87708
Intermediate Similarity	0.8163	NPC470160
Intermediate Similarity	0.816	NPC290160
Intermediate Similarity	0.8153	NPC140133
Intermediate Similarity	0.8148	NPC18380
Intermediate Similarity	0.8148	NPC137232
Intermediate Similarity	0.8141	NPC95526
Intermediate Similarity	0.8137	NPC186113
Intermediate Similarity	0.8137	NPC474373
Intermediate Similarity	0.8137	NPC218818
Intermediate Similarity	0.8137	NPC472299
Intermediate Similarity	0.8133	NPC52598
Intermediate Similarity	0.8129	NPC206579
Intermediate Similarity	0.8129	NPC11800
Intermediate Similarity	0.8125	NPC469507
Intermediate Similarity	0.8121	NPC469521
Intermediate Similarity	0.8117	NPC260152
Intermediate Similarity	0.8117	NPC290038
Intermediate Similarity	0.8113	NPC474622
Intermediate Similarity	0.8113	NPC474621
Intermediate Similarity	0.8108	NPC470406
Intermediate Similarity	0.8108	NPC472591
Intermediate Similarity	0.8105	NPC69755
Intermediate Similarity	0.8105	NPC133585
Intermediate Similarity	0.8105	NPC329493
Intermediate Similarity	0.8105	NPC197461
Intermediate Similarity	0.8101	NPC149085
Intermediate Similarity	0.8101	NPC72958
Intermediate Similarity	0.8101	NPC232645
Intermediate Similarity	0.8098	NPC278329
Intermediate Similarity	0.8098	NPC101116
Intermediate Similarity	0.8098	NPC249070
Intermediate Similarity	0.8098	NPC146837
Intermediate Similarity	0.8098	NPC212099
Intermediate Similarity	0.8095	NPC193377
Intermediate Similarity	0.8095	NPC470667
Intermediate Similarity	0.8089	NPC247219
Intermediate Similarity	0.8089	NPC472298
Intermediate Similarity	0.8089	NPC261322
Intermediate Similarity	0.8089	NPC70764
Intermediate Similarity	0.8084	NPC471922
Intermediate Similarity	0.8084	NPC292712
Intermediate Similarity	0.8084	NPC114550
Intermediate Similarity	0.8084	NPC474075
Intermediate Similarity	0.8084	NPC471920
Intermediate Similarity	0.8084	NPC312006
Intermediate Similarity	0.8084	NPC129930
Intermediate Similarity	0.8084	NPC20114
Intermediate Similarity	0.8084	NPC471921
Intermediate Similarity	0.8082	NPC238309
Intermediate Similarity	0.8077	NPC478018
Intermediate Similarity	0.8077	NPC150215
Intermediate Similarity	0.8077	NPC142863
Intermediate Similarity	0.8077	NPC66991
Intermediate Similarity	0.8077	NPC71055
Intermediate Similarity	0.8075	NPC143328
Intermediate Similarity	0.8075	NPC123153
Intermediate Similarity	0.8067	NPC115861
Intermediate Similarity	0.8065	NPC478019
Intermediate Similarity	0.8065	NPC47152
Intermediate Similarity	0.8061	NPC125465
Intermediate Similarity	0.8061	NPC477835
Intermediate Similarity	0.8052	NPC257404
Intermediate Similarity	0.8052	NPC3732
Intermediate Similarity	0.8052	NPC478164
Intermediate Similarity	0.8052	NPC158871
Intermediate Similarity	0.805	NPC273483
Intermediate Similarity	0.805	NPC474656
Intermediate Similarity	0.805	NPC217447
Intermediate Similarity	0.805	NPC281272
Intermediate Similarity	0.8049	NPC17432
Intermediate Similarity	0.8047	NPC76112
Intermediate Similarity	0.8047	NPC170018
Intermediate Similarity	0.8047	NPC92403
Intermediate Similarity	0.8047	NPC66820
Intermediate Similarity	0.8039	NPC149780
Intermediate Similarity	0.8038	NPC93619
Intermediate Similarity	0.8037	NPC97812
Intermediate Similarity	0.8036	NPC85368
Intermediate Similarity	0.8026	NPC470407
Intermediate Similarity	0.8025	NPC477692
Intermediate Similarity	0.8025	NPC472841
Intermediate Similarity	0.8025	NPC35150
Intermediate Similarity	0.8025	NPC146388
Intermediate Similarity	0.8025	NPC106328
Intermediate Similarity	0.8013	NPC39361
Intermediate Similarity	0.8013	NPC286038
Intermediate Similarity	0.8013	NPC300540
Intermediate Similarity	0.8013	NPC147250
Intermediate Similarity	0.8012	NPC146211
Intermediate Similarity	0.8012	NPC472660
Intermediate Similarity	0.8	NPC41689
Intermediate Similarity	0.8	NPC329844
Intermediate Similarity	0.8	NPC306816
Intermediate Similarity	0.8	NPC135522
Intermediate Similarity	0.8	NPC472799
Intermediate Similarity	0.8	NPC247221
Intermediate Similarity	0.7988	NPC477528
Intermediate Similarity	0.7988	NPC473961
Intermediate Similarity	0.7988	NPC15374
Intermediate Similarity	0.7988	NPC216752
Intermediate Similarity	0.7988	NPC186800
Intermediate Similarity	0.7988	NPC473022
Intermediate Similarity	0.7987	NPC149526
Intermediate Similarity	0.7987	NPC474417
Intermediate Similarity	0.7987	NPC287533
Intermediate Similarity	0.7975	NPC114147
Intermediate Similarity	0.7975	NPC472618
Intermediate Similarity	0.7975	NPC472837
Intermediate Similarity	0.7975	NPC291049
Intermediate Similarity	0.7975	NPC233267
Intermediate Similarity	0.7974	NPC472523
Intermediate Similarity	0.7963	NPC296044
Intermediate Similarity	0.7963	NPC167098
Intermediate Similarity	0.7962	NPC77903
Intermediate Similarity	0.7962	NPC17101
Intermediate Similarity	0.7952	NPC255787
Intermediate Similarity	0.7949	NPC131766
Intermediate Similarity	0.7949	NPC478160
Intermediate Similarity	0.7947	NPC92932
Intermediate Similarity	0.7941	NPC312630
Intermediate Similarity	0.7941	NPC324220
Intermediate Similarity	0.7937	NPC154683
Intermediate Similarity	0.7937	NPC471349
Intermediate Similarity	0.7937	NPC40356
Intermediate Similarity	0.7937	NPC471347
Intermediate Similarity	0.7933	NPC27394
Intermediate Similarity	0.7929	NPC203751
Intermediate Similarity	0.7927	NPC216916
Intermediate Similarity	0.7927	NPC175513
Intermediate Similarity	0.7927	NPC139540
Intermediate Similarity	0.7927	NPC177100
Intermediate Similarity	0.7925	NPC13282
Intermediate Similarity	0.7925	NPC150928
Intermediate Similarity	0.7925	NPC205766
Intermediate Similarity	0.7919	NPC183103
Intermediate Similarity	0.7917	NPC477571
Intermediate Similarity	0.7917	NPC241874
Intermediate Similarity	0.7917	NPC477572
Intermediate Similarity	0.7917	NPC477573
Intermediate Similarity	0.7917	NPC298778
Intermediate Similarity	0.7914	NPC324736
Intermediate Similarity	0.7911	NPC105415
Intermediate Similarity	0.7911	NPC474107
Intermediate Similarity	0.7908	NPC1268
Intermediate Similarity	0.7901	NPC78492
Intermediate Similarity	0.7901	NPC288353
Intermediate Similarity	0.7901	NPC208152
Intermediate Similarity	0.7898	NPC469758
Intermediate Similarity	0.7898	NPC314437
Intermediate Similarity	0.7898	NPC301949
Intermediate Similarity	0.7898	NPC225173
Intermediate Similarity	0.7898	NPC163846
Intermediate Similarity	0.7895	NPC62272
Intermediate Similarity	0.7895	NPC35266
Intermediate Similarity	0.7895	NPC186647
Intermediate Similarity	0.7892	NPC469664
Intermediate Similarity	0.7888	NPC210942
Intermediate Similarity	0.7888	NPC299761
Intermediate Similarity	0.7888	NPC230439
Intermediate Similarity	0.7888	NPC279281
Intermediate Similarity	0.7888	NPC185103
Intermediate Similarity	0.7888	NPC169990
Intermediate Similarity	0.7888	NPC92153
Intermediate Similarity	0.7885	NPC300603
Intermediate Similarity	0.7885	NPC469385

Drug Structure

NPD5808 OpenBabel08211708292D 33 36 0 0 1 0 0 0 0 0999 V2000 5.1962 -1.0000 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 5.1962 -0.0000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -1.7321 -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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 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 0.8660 -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 -0.0000 -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 2 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 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -6.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 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 -4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 15 20 1 0 0 0 0 16 10 1 6 0 0 0 16 22 1 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 31 1 0 0 0 0 22 28 1 1 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012054
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9823886
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.12
ALogP	0.2202
MLogP	3.33
XLogP	7.816
HDA	3
HBD	2
Rotatable Bonds	10
TPSA	66.76
RO5 Violation	1