NPASS drugs

Drug Information

Drug ID:	NPD2897
Drug Name:	FCE-20696
Molecular Formula:	C18H19NO3
Canonical SMILES:	CN(CCOC(=O)C1Oc2ccccc2c2c1cccc2)C
Standard InCHI:	InChI=1S/C18H19NO3/c1-19(2)11-12-21-18(20)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)22-17/h3-10,17H,11-12H2,1-2H3
Standard InCHIKey:	XJXVIMPVSQZEGY-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2897

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	131
0.1-0.2	902
0.2-0.3	2169
0.3-0.4	6606
0.4-0.5	6802
0.5-0.6	4351
0.6-0.7	9710
0.7-0.8	219
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	0.7786	NPC107846
Intermediate Similarity	0.7635	NPC318591
Intermediate Similarity	0.7635	NPC231163
Intermediate Similarity	0.7516	NPC472840
Intermediate Similarity	0.7515	NPC227683
Intermediate Similarity	0.7465	NPC255253
Intermediate Similarity	0.7447	NPC314329
Intermediate Similarity	0.7407	NPC233238
Intermediate Similarity	0.7383	NPC311339
Intermediate Similarity	0.7379	NPC161322
Intermediate Similarity	0.7379	NPC223807
Intermediate Similarity	0.7375	NPC133817
Intermediate Similarity	0.7375	NPC476443
Intermediate Similarity	0.7357	NPC234956
Intermediate Similarity	0.7338	NPC45104
Intermediate Similarity	0.7319	NPC51345
Intermediate Similarity	0.7297	NPC470392
Intermediate Similarity	0.7293	NPC326801
Intermediate Similarity	0.7292	NPC470163
Intermediate Similarity	0.7292	NPC470162
Intermediate Similarity	0.7292	NPC89630
Intermediate Similarity	0.7292	NPC111088
Intermediate Similarity	0.7286	NPC293424
Intermediate Similarity	0.7286	NPC152159
Intermediate Similarity	0.7279	NPC238309
Intermediate Similarity	0.7278	NPC472839
Intermediate Similarity	0.7278	NPC474556
Intermediate Similarity	0.7273	NPC474858
Intermediate Similarity	0.7255	NPC476191
Intermediate Similarity	0.725	NPC189773
Intermediate Similarity	0.725	NPC295650
Intermediate Similarity	0.725	NPC56635
Intermediate Similarity	0.7244	NPC132771
Intermediate Similarity	0.7244	NPC290038
Intermediate Similarity	0.7241	NPC88403
Intermediate Similarity	0.7241	NPC170749
Intermediate Similarity	0.7237	NPC186647
Intermediate Similarity	0.7234	NPC35744
Intermediate Similarity	0.7233	NPC477941
Intermediate Similarity	0.723	NPC2989
Intermediate Similarity	0.723	NPC475102
Intermediate Similarity	0.723	NPC282230
Intermediate Similarity	0.723	NPC183348
Intermediate Similarity	0.723	NPC228184
Intermediate Similarity	0.723	NPC473271
Intermediate Similarity	0.7222	NPC473942
Intermediate Similarity	0.7222	NPC478159
Intermediate Similarity	0.7222	NPC478161
Intermediate Similarity	0.7222	NPC471746
Intermediate Similarity	0.7208	NPC477535
Intermediate Similarity	0.7208	NPC477537
Intermediate Similarity	0.72	NPC477536
Intermediate Similarity	0.719	NPC307883
Intermediate Similarity	0.719	NPC265335
Intermediate Similarity	0.7188	NPC475718
Intermediate Similarity	0.7183	NPC474874
Intermediate Similarity	0.7181	NPC470977
Intermediate Similarity	0.7181	NPC470976
Intermediate Similarity	0.7181	NPC196979
Intermediate Similarity	0.7181	NPC15083
Intermediate Similarity	0.7179	NPC474036
Intermediate Similarity	0.7174	NPC109241
Intermediate Similarity	0.7172	NPC75432
Intermediate Similarity	0.7171	NPC92932
Intermediate Similarity	0.717	NPC95526
Intermediate Similarity	0.7164	NPC1065
Intermediate Similarity	0.7162	NPC170546
Intermediate Similarity	0.7162	NPC66246
Intermediate Similarity	0.7162	NPC241354
Intermediate Similarity	0.7161	NPC184053
Intermediate Similarity	0.7153	NPC476332
Intermediate Similarity	0.7153	NPC473464
Intermediate Similarity	0.7152	NPC211565
Intermediate Similarity	0.7152	NPC34456
Intermediate Similarity	0.7151	NPC115906
Intermediate Similarity	0.7143	NPC207675
Intermediate Similarity	0.7143	NPC212699
Intermediate Similarity	0.7134	NPC308006
Intermediate Similarity	0.7134	NPC475780
Intermediate Similarity	0.7134	NPC472836
Intermediate Similarity	0.7133	NPC212559
Intermediate Similarity	0.7133	NPC322569
Intermediate Similarity	0.7133	NPC470160
Intermediate Similarity	0.7133	NPC183103
Intermediate Similarity	0.7133	NPC119985
Intermediate Similarity	0.7133	NPC280476
Intermediate Similarity	0.7132	NPC259554
Intermediate Similarity	0.7126	NPC134047
Intermediate Similarity	0.7126	NPC223006
Intermediate Similarity	0.7126	NPC272750
Intermediate Similarity	0.7126	NPC173729
Intermediate Similarity	0.7125	NPC164299
Intermediate Similarity	0.7124	NPC471542
Intermediate Similarity	0.7124	NPC290601
Intermediate Similarity	0.7123	NPC124776
Intermediate Similarity	0.7123	NPC136112
Intermediate Similarity	0.7123	NPC141739
Intermediate Similarity	0.7115	NPC119640
Intermediate Similarity	0.7115	NPC197461
Intermediate Similarity	0.7115	NPC183646
Intermediate Similarity	0.7113	NPC201284
Intermediate Similarity	0.7113	NPC54243
Intermediate Similarity	0.7113	NPC264976
Intermediate Similarity	0.7113	NPC98748
Intermediate Similarity	0.7107	NPC478163
Intermediate Similarity	0.7105	NPC224941
Intermediate Similarity	0.7105	NPC298900
Intermediate Similarity	0.7105	NPC470844
Intermediate Similarity	0.7105	NPC311430
Intermediate Similarity	0.7103	NPC279379
Intermediate Similarity	0.7103	NPC470887
Intermediate Similarity	0.7103	NPC320287
Intermediate Similarity	0.7101	NPC280760
Intermediate Similarity	0.7097	NPC155552
Intermediate Similarity	0.7097	NPC29599
Intermediate Similarity	0.7097	NPC254994
Intermediate Similarity	0.7097	NPC472523
Intermediate Similarity	0.7097	NPC473499
Intermediate Similarity	0.7095	NPC217431
Intermediate Similarity	0.7095	NPC283079
Intermediate Similarity	0.7091	NPC469479
Intermediate Similarity	0.709	NPC473855
Intermediate Similarity	0.7086	NPC205915
Intermediate Similarity	0.7086	NPC470406
Intermediate Similarity	0.7081	NPC475890
Intermediate Similarity	0.7078	NPC475028
Intermediate Similarity	0.7078	NPC476025
Intermediate Similarity	0.7078	NPC284409
Intermediate Similarity	0.7075	NPC329272
Intermediate Similarity	0.7075	NPC128321
Intermediate Similarity	0.707	NPC474599
Intermediate Similarity	0.707	NPC471639
Intermediate Similarity	0.707	NPC476457
Intermediate Similarity	0.707	NPC471643
Intermediate Similarity	0.707	NPC160378
Intermediate Similarity	0.707	NPC18211
Intermediate Similarity	0.7067	NPC474143
Intermediate Similarity	0.7067	NPC474246
Intermediate Similarity	0.7066	NPC144557
Intermediate Similarity	0.7063	NPC168050
Intermediate Similarity	0.7063	NPC246214
Intermediate Similarity	0.7059	NPC232996
Intermediate Similarity	0.7059	NPC128529
Intermediate Similarity	0.7059	NPC99854
Intermediate Similarity	0.7059	NPC283019
Intermediate Similarity	0.7059	NPC160727
Intermediate Similarity	0.7059	NPC177281
Intermediate Similarity	0.7059	NPC471630
Intermediate Similarity	0.7059	NPC104796
Intermediate Similarity	0.7059	NPC55615
Intermediate Similarity	0.7059	NPC476455
Intermediate Similarity	0.7059	NPC149320
Intermediate Similarity	0.7059	NPC307401
Intermediate Similarity	0.7055	NPC185103
Intermediate Similarity	0.7051	NPC31081
Intermediate Similarity	0.7051	NPC245219
Intermediate Similarity	0.7048	NPC65784
Intermediate Similarity	0.7045	NPC469437
Intermediate Similarity	0.7045	NPC316797
Intermediate Similarity	0.7044	NPC60389
Intermediate Similarity	0.7044	NPC11800
Intermediate Similarity	0.7044	NPC471346
Intermediate Similarity	0.7044	NPC206579
Intermediate Similarity	0.7042	NPC32298
Intermediate Similarity	0.7039	NPC4982
Intermediate Similarity	0.7039	NPC300776
Intermediate Similarity	0.7039	NPC84894
Intermediate Similarity	0.7039	NPC100986
Intermediate Similarity	0.7039	NPC176814
Intermediate Similarity	0.7039	NPC18804
Intermediate Similarity	0.7039	NPC164269
Intermediate Similarity	0.7039	NPC127888
Intermediate Similarity	0.7039	NPC68779
Intermediate Similarity	0.7039	NPC260265
Intermediate Similarity	0.7039	NPC5310
Intermediate Similarity	0.7039	NPC74655
Intermediate Similarity	0.7039	NPC198381
Intermediate Similarity	0.7039	NPC47163
Intermediate Similarity	0.7039	NPC195343
Intermediate Similarity	0.7039	NPC213122
Intermediate Similarity	0.7039	NPC267412
Intermediate Similarity	0.7039	NPC319859
Intermediate Similarity	0.7039	NPC166672
Intermediate Similarity	0.7039	NPC287182
Intermediate Similarity	0.7035	NPC309692
Intermediate Similarity	0.7032	NPC79372
Intermediate Similarity	0.7032	NPC288452
Intermediate Similarity	0.7032	NPC289690
Intermediate Similarity	0.7029	NPC214629
Intermediate Similarity	0.7027	NPC473993
Intermediate Similarity	0.7027	NPC37512
Intermediate Similarity	0.7027	NPC264428
Intermediate Similarity	0.7027	NPC298884
Intermediate Similarity	0.7027	NPC428300
Intermediate Similarity	0.7025	NPC470932
Intermediate Similarity	0.7025	NPC260152
Intermediate Similarity	0.702	NPC269421
Intermediate Similarity	0.7019	NPC300983
Intermediate Similarity	0.7019	NPC103116
Intermediate Similarity	0.7019	NPC472298

Drug Structure

NPD2897 OpenBabel08211702562D 22 24 0 0 1 0 0 0 0 0999 V2000 4.3301 2.5000 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 -3.5000 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 -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 0.0000 -3.0000 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 1.7321 -2.0000 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 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 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 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 0.8660 -0.5000 0.0000 C 0 0 3 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 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004087
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	297.14
ALogP	-0.1613
MLogP	3
XLogP	4.298
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	38.77
RO5 Violation	0