NPASS drugs

Drug Information

Drug ID:	NPD5847
Drug Name:	18F-FEDAA-1106
Molecular Formula:	C24H23F2NO4
Canonical SMILES:	[18F]CCOc1ccc(cc1CN(c1cc(F)ccc1Oc1ccccc1)C(=O)C)OC
Standard InCHI:	InChI=1S/C24H23F2NO4/c1-17(28)27(16-18-14-21(29-2)9-11-23(18)30-13-12-25)22-15-19(26)8-10-24(22)31-20-6-4-3-5-7-20/h3-11,14-15H,12-13,16H2,1-2H3/i25-1
Standard InCHIKey:	NZVKWLWAFUSDQE-FNNGWQQSSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5847

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	232
0.1-0.2	1489
0.2-0.3	9013
0.3-0.4	3617
0.4-0.5	7812
0.5-0.6	7919
0.6-0.7	796
0.7-0.8	12
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	0.7904	NPC301163
Intermediate Similarity	0.7473	NPC262725
Intermediate Similarity	0.7303	NPC73280
Intermediate Similarity	0.7267	NPC315257
Intermediate Similarity	0.7169	NPC476462
Intermediate Similarity	0.7143	NPC474815
Intermediate Similarity	0.7083	NPC260601
Intermediate Similarity	0.7065	NPC116096
Intermediate Similarity	0.7049	NPC287152
Intermediate Similarity	0.7045	NPC93653
Intermediate Similarity	0.7044	NPC250476
Intermediate Similarity	0.7041	NPC473422
Remote Similarity	0.6995	NPC285941
Remote Similarity	0.6975	NPC231382
Remote Similarity	0.6963	NPC471825
Remote Similarity	0.6935	NPC314659
Remote Similarity	0.6923	NPC168750
Remote Similarity	0.6882	NPC190461
Remote Similarity	0.6882	NPC197335
Remote Similarity	0.6875	NPC78284
Remote Similarity	0.6869	NPC470484
Remote Similarity	0.6868	NPC474814
Remote Similarity	0.6868	NPC112336
Remote Similarity	0.6868	NPC471648
Remote Similarity	0.6859	NPC470483
Remote Similarity	0.6845	NPC220961
Remote Similarity	0.6832	NPC471532
Remote Similarity	0.6821	NPC112937
Remote Similarity	0.6818	NPC473460
Remote Similarity	0.6809	NPC179704
Remote Similarity	0.6788	NPC302001
Remote Similarity	0.6788	NPC470485
Remote Similarity	0.6786	NPC476475
Remote Similarity	0.674	NPC24954
Remote Similarity	0.6737	NPC87391
Remote Similarity	0.6737	NPC33902
Remote Similarity	0.6737	NPC276674
Remote Similarity	0.6736	NPC473004
Remote Similarity	0.6725	NPC308197
Remote Similarity	0.6707	NPC283079
Remote Similarity	0.67	NPC268077
Remote Similarity	0.6685	NPC471604
Remote Similarity	0.6684	NPC249405
Remote Similarity	0.6684	NPC161804
Remote Similarity	0.6683	NPC268223
Remote Similarity	0.6683	NPC311357
Remote Similarity	0.6667	NPC138365
Remote Similarity	0.6667	NPC320088
Remote Similarity	0.6667	NPC138830
Remote Similarity	0.6667	NPC33507
Remote Similarity	0.665	NPC207971
Remote Similarity	0.665	NPC471561
Remote Similarity	0.6649	NPC70092
Remote Similarity	0.6649	NPC287588
Remote Similarity	0.6648	NPC70172
Remote Similarity	0.6648	NPC93593
Remote Similarity	0.6647	NPC266425
Remote Similarity	0.6647	NPC247298
Remote Similarity	0.6646	NPC172403
Remote Similarity	0.6632	NPC474059
Remote Similarity	0.6632	NPC469829
Remote Similarity	0.6632	NPC237579
Remote Similarity	0.6632	NPC312531
Remote Similarity	0.6631	NPC220560
Remote Similarity	0.6629	NPC51957
Remote Similarity	0.6629	NPC476144
Remote Similarity	0.6629	NPC210437
Remote Similarity	0.6629	NPC16107
Remote Similarity	0.6629	NPC106295
Remote Similarity	0.6629	NPC242000
Remote Similarity	0.6618	NPC471531
Remote Similarity	0.6616	NPC5374
Remote Similarity	0.6614	NPC270301
Remote Similarity	0.6612	NPC314861
Remote Similarity	0.6612	NPC471652
Remote Similarity	0.6608	NPC314113
Remote Similarity	0.6607	NPC29650
Remote Similarity	0.6605	NPC255253
Remote Similarity	0.6599	NPC314948
Remote Similarity	0.6597	NPC313886
Remote Similarity	0.6593	NPC118511
Remote Similarity	0.6591	NPC7467
Remote Similarity	0.6588	NPC148124
Remote Similarity	0.6585	NPC218323
Remote Similarity	0.6583	NPC127178
Remote Similarity	0.6582	NPC198401
Remote Similarity	0.658	NPC477186
Remote Similarity	0.6578	NPC290069
Remote Similarity	0.6578	NPC473432
Remote Similarity	0.6575	NPC306366
Remote Similarity	0.6575	NPC320064
Remote Similarity	0.6575	NPC231862
Remote Similarity	0.6571	NPC245974
Remote Similarity	0.657	NPC213206
Remote Similarity	0.657	NPC474915
Remote Similarity	0.657	NPC328750
Remote Similarity	0.657	NPC188163
Remote Similarity	0.6566	NPC17677
Remote Similarity	0.6566	NPC71124
Remote Similarity	0.6566	NPC23080
Remote Similarity	0.6566	NPC193906
Remote Similarity	0.6561	NPC293093
Remote Similarity	0.6561	NPC85613
Remote Similarity	0.6557	NPC254700
Remote Similarity	0.6557	NPC204179
Remote Similarity	0.6557	NPC299582
Remote Similarity	0.6552	NPC308943
Remote Similarity	0.6548	NPC162653
Remote Similarity	0.654	NPC99724
Remote Similarity	0.6538	NPC191863
Remote Similarity	0.6538	NPC199737
Remote Similarity	0.6538	NPC289776
Remote Similarity	0.6538	NPC133470
Remote Similarity	0.6534	NPC476151
Remote Similarity	0.6526	NPC288305
Remote Similarity	0.6522	NPC127362
Remote Similarity	0.6522	NPC30749
Remote Similarity	0.6519	NPC247639
Remote Similarity	0.6519	NPC25084
Remote Similarity	0.6515	NPC472191
Remote Similarity	0.6515	NPC478049
Remote Similarity	0.6514	NPC9373
Remote Similarity	0.6512	NPC189724
Remote Similarity	0.6512	NPC83289
Remote Similarity	0.6512	NPC314682
Remote Similarity	0.6512	NPC212850
Remote Similarity	0.651	NPC473007
Remote Similarity	0.6503	NPC328267
Remote Similarity	0.6497	NPC230313
Remote Similarity	0.6491	NPC231163
Remote Similarity	0.6491	NPC318591
Remote Similarity	0.649	NPC66191
Remote Similarity	0.649	NPC314817
Remote Similarity	0.649	NPC316297
Remote Similarity	0.6485	NPC41216
Remote Similarity	0.648	NPC473716
Remote Similarity	0.648	NPC475597
Remote Similarity	0.6477	NPC116007
Remote Similarity	0.6476	NPC134702
Remote Similarity	0.6474	NPC5167
Remote Similarity	0.6471	NPC241055
Remote Similarity	0.6471	NPC307640
Remote Similarity	0.6468	NPC111492
Remote Similarity	0.6465	NPC248903
Remote Similarity	0.6464	NPC123323
Remote Similarity	0.6462	NPC45389
Remote Similarity	0.6462	NPC473008
Remote Similarity	0.6462	NPC474904
Remote Similarity	0.6462	NPC118189
Remote Similarity	0.6461	NPC103379
Remote Similarity	0.6461	NPC477565
Remote Similarity	0.6455	NPC232386
Remote Similarity	0.6455	NPC152680
Remote Similarity	0.6455	NPC190783
Remote Similarity	0.6452	NPC95977
Remote Similarity	0.6448	NPC257763
Remote Similarity	0.6448	NPC57105
Remote Similarity	0.6448	NPC315498
Remote Similarity	0.6448	NPC230942
Remote Similarity	0.6447	NPC254957
Remote Similarity	0.6445	NPC222046
Remote Similarity	0.6443	NPC21425
Remote Similarity	0.6442	NPC471315
Remote Similarity	0.6442	NPC471314
Remote Similarity	0.644	NPC472163
Remote Similarity	0.6439	NPC330683
Remote Similarity	0.6439	NPC207873
Remote Similarity	0.6439	NPC100573
Remote Similarity	0.6439	NPC329567
Remote Similarity	0.6436	NPC164608
Remote Similarity	0.6433	NPC307682
Remote Similarity	0.6429	NPC1820
Remote Similarity	0.6419	NPC26928
Remote Similarity	0.6418	NPC67904
Remote Similarity	0.6415	NPC157983
Remote Similarity	0.6415	NPC118154
Remote Similarity	0.6414	NPC471563
Remote Similarity	0.6414	NPC243626
Remote Similarity	0.6413	NPC292143
Remote Similarity	0.6413	NPC139506
Remote Similarity	0.6411	NPC148391
Remote Similarity	0.6406	NPC469831
Remote Similarity	0.6406	NPC98197
Remote Similarity	0.6402	NPC76682
Remote Similarity	0.6402	NPC317145
Remote Similarity	0.6402	NPC198498
Remote Similarity	0.6402	NPC227060
Remote Similarity	0.6402	NPC10908
Remote Similarity	0.6402	NPC317439
Remote Similarity	0.6402	NPC276890
Remote Similarity	0.6402	NPC115284
Remote Similarity	0.6402	NPC63646
Remote Similarity	0.64	NPC128019
Remote Similarity	0.64	NPC476567
Remote Similarity	0.64	NPC100863
Remote Similarity	0.64	NPC136860
Remote Similarity	0.6398	NPC231198
Remote Similarity	0.6394	NPC305542
Remote Similarity	0.6393	NPC476572
Remote Similarity	0.6391	NPC118419

Drug Structure

NPD5847 OpenBabel08211708292D 31 33 0 0 0 0 0 0 0 0999 V2000 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 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 -2.5981 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 -1.7321 1.0000 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 -0.8660 -1.5000 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 -0.8660 -0.5000 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 0.8660 4.5000 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 3.4641 1.0000 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 1.7321 1.0000 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 2.5981 1.5000 0.0000 C 0 0 0 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 -0.8660 1.5000 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 0.8660 -0.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 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 1.7321 -0.0000 0.0000 N 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 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 17 1 0 0 0 0 2 29 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 21 2 0 0 0 0 10 24 1 0 0 0 0 11 23 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 27 1 0 0 0 0 17 28 2 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 M ISO 1 25 18 M END $$$$

External Identifiers

TTD	DIB002686
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	427.16
ALogP	0.0093
MLogP	3.33
XLogP	6.257
HDA	2
HBD	0
Rotatable Bonds	14
TPSA	48
RO5 Violation	1