NPASS drugs

Drug Information

Drug ID:	NPD5479
Drug Name:	DU-29894
Molecular Formula:	C23H22FN3O
Canonical SMILES:	Fc1ccc(cc1)c1ccc([nH]1)CN1CCN(CC1)c1cccc2c1occ2
Standard InCHI:	InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2
Standard InCHIKey:	PGNHBJGIQAEIHD-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5479

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	443
0.1-0.2	3012
0.2-0.3	9519
0.3-0.4	4533
0.4-0.5	9944
0.5-0.6	2192
0.6-0.7	1041
0.7-0.8	204
0.8-0.85	2
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	0.8222	NPC39370
Intermediate Similarity	0.8214	NPC473186
Intermediate Similarity	0.7928	NPC323969
Intermediate Similarity	0.7928	NPC225279
Intermediate Similarity	0.789	NPC187501
Intermediate Similarity	0.7833	NPC258048
Intermediate Similarity	0.7828	NPC152768
Intermediate Similarity	0.7828	NPC148183
Intermediate Similarity	0.7812	NPC198503
Intermediate Similarity	0.7806	NPC165964
Intermediate Similarity	0.7773	NPC474688
Intermediate Similarity	0.7763	NPC194740
Intermediate Similarity	0.7733	NPC280799
Intermediate Similarity	0.7725	NPC101350
Intermediate Similarity	0.7723	NPC208084
Intermediate Similarity	0.7718	NPC53534
Intermediate Similarity	0.7713	NPC305984
Intermediate Similarity	0.7699	NPC144452
Intermediate Similarity	0.7682	NPC235685
Intermediate Similarity	0.7673	NPC152620
Intermediate Similarity	0.7661	NPC45190
Intermediate Similarity	0.7658	NPC39500
Intermediate Similarity	0.7629	NPC329631
Intermediate Similarity	0.7626	NPC249583
Intermediate Similarity	0.7613	NPC310211
Intermediate Similarity	0.7613	NPC308137
Intermediate Similarity	0.7586	NPC196718
Intermediate Similarity	0.7565	NPC257851
Intermediate Similarity	0.7565	NPC478078
Intermediate Similarity	0.7533	NPC150239
Intermediate Similarity	0.7532	NPC274640
Intermediate Similarity	0.7522	NPC303658
Intermediate Similarity	0.7522	NPC184408
Intermediate Similarity	0.7511	NPC122436
Intermediate Similarity	0.7511	NPC475844
Intermediate Similarity	0.7511	NPC102593
Intermediate Similarity	0.7489	NPC157931
Intermediate Similarity	0.7489	NPC288987
Intermediate Similarity	0.7478	NPC179287
Intermediate Similarity	0.7468	NPC260434
Intermediate Similarity	0.7458	NPC6786
Intermediate Similarity	0.7458	NPC184680
Intermediate Similarity	0.7457	NPC471762
Intermediate Similarity	0.7456	NPC472099
Intermediate Similarity	0.7455	NPC94157
Intermediate Similarity	0.7455	NPC132539
Intermediate Similarity	0.7455	NPC118940
Intermediate Similarity	0.7455	NPC264176
Intermediate Similarity	0.7446	NPC470018
Intermediate Similarity	0.7445	NPC247803
Intermediate Similarity	0.7445	NPC46561
Intermediate Similarity	0.7444	NPC471304
Intermediate Similarity	0.7429	NPC478083
Intermediate Similarity	0.7426	NPC470785
Intermediate Similarity	0.7421	NPC300156
Intermediate Similarity	0.7403	NPC21638
Intermediate Similarity	0.7389	NPC477979
Intermediate Similarity	0.7387	NPC321428
Intermediate Similarity	0.7387	NPC4687
Intermediate Similarity	0.7382	NPC66777
Intermediate Similarity	0.7378	NPC473180
Intermediate Similarity	0.7364	NPC148889
Intermediate Similarity	0.7362	NPC49547
Intermediate Similarity	0.7357	NPC322064
Intermediate Similarity	0.7353	NPC470784
Intermediate Similarity	0.7347	NPC244543
Intermediate Similarity	0.7342	NPC473187
Intermediate Similarity	0.7333	NPC146418
Intermediate Similarity	0.7333	NPC9894
Intermediate Similarity	0.7325	NPC293151
Intermediate Similarity	0.7325	NPC169402
Intermediate Similarity	0.7325	NPC312645
Intermediate Similarity	0.7325	NPC63971
Intermediate Similarity	0.7325	NPC91868
Intermediate Similarity	0.7321	NPC473181
Intermediate Similarity	0.7319	NPC475253
Intermediate Similarity	0.7319	NPC474701
Intermediate Similarity	0.7313	NPC116238
Intermediate Similarity	0.7311	NPC15801
Intermediate Similarity	0.7309	NPC283117
Intermediate Similarity	0.7304	NPC132642
Intermediate Similarity	0.7301	NPC472098
Intermediate Similarity	0.7293	NPC473041
Intermediate Similarity	0.7293	NPC131885
Intermediate Similarity	0.7293	NPC96321
Intermediate Similarity	0.7292	NPC477066
Intermediate Similarity	0.7289	NPC269367
Intermediate Similarity	0.7289	NPC199667
Intermediate Similarity	0.7284	NPC51388
Intermediate Similarity	0.7281	NPC36405
Intermediate Similarity	0.7269	NPC476287
Intermediate Similarity	0.7265	NPC74575
Intermediate Similarity	0.7265	NPC133609
Intermediate Similarity	0.7261	NPC478082
Intermediate Similarity	0.7261	NPC478081
Intermediate Similarity	0.7261	NPC477067
Intermediate Similarity	0.7257	NPC294375
Intermediate Similarity	0.7257	NPC87413
Intermediate Similarity	0.7252	NPC476138
Intermediate Similarity	0.7252	NPC245816
Intermediate Similarity	0.7237	NPC50562
Intermediate Similarity	0.7237	NPC118228
Intermediate Similarity	0.7232	NPC270918
Intermediate Similarity	0.7224	NPC26543
Intermediate Similarity	0.7215	NPC469554
Intermediate Similarity	0.7213	NPC17437
Intermediate Similarity	0.7209	NPC102338
Intermediate Similarity	0.7209	NPC111602
Intermediate Similarity	0.7209	NPC196251
Intermediate Similarity	0.7209	NPC63199
Intermediate Similarity	0.7205	NPC67658
Intermediate Similarity	0.7202	NPC208522
Intermediate Similarity	0.7193	NPC89508
Intermediate Similarity	0.7193	NPC471080
Intermediate Similarity	0.7193	NPC469592
Intermediate Similarity	0.7191	NPC473185
Intermediate Similarity	0.7189	NPC472113
Intermediate Similarity	0.7181	NPC23294
Intermediate Similarity	0.7174	NPC27041
Intermediate Similarity	0.7166	NPC189079
Intermediate Similarity	0.7162	NPC16066
Intermediate Similarity	0.7161	NPC314954
Intermediate Similarity	0.716	NPC142385
Intermediate Similarity	0.7155	NPC174760
Intermediate Similarity	0.7143	NPC285558
Intermediate Similarity	0.7143	NPC207686
Intermediate Similarity	0.7137	NPC229893
Intermediate Similarity	0.7137	NPC322482
Intermediate Similarity	0.7137	NPC303951
Intermediate Similarity	0.7137	NPC131486
Intermediate Similarity	0.7131	NPC78609
Intermediate Similarity	0.7131	NPC89549
Intermediate Similarity	0.7131	NPC81939
Intermediate Similarity	0.7131	NPC185197
Intermediate Similarity	0.7131	NPC191489
Intermediate Similarity	0.713	NPC242928
Intermediate Similarity	0.7126	NPC67401
Intermediate Similarity	0.7126	NPC473188
Intermediate Similarity	0.7124	NPC86834
Intermediate Similarity	0.7124	NPC60621
Intermediate Similarity	0.7124	NPC210828
Intermediate Similarity	0.7123	NPC19692
Intermediate Similarity	0.7123	NPC220151
Intermediate Similarity	0.7119	NPC473540
Intermediate Similarity	0.7117	NPC329747
Intermediate Similarity	0.7117	NPC19872
Intermediate Similarity	0.7112	NPC473179
Intermediate Similarity	0.7112	NPC298436
Intermediate Similarity	0.7112	NPC168209
Intermediate Similarity	0.7111	NPC472287
Intermediate Similarity	0.7111	NPC472286
Intermediate Similarity	0.7105	NPC208284
Intermediate Similarity	0.7104	NPC72211
Intermediate Similarity	0.7102	NPC475666
Intermediate Similarity	0.71	NPC472285
Intermediate Similarity	0.7098	NPC476098
Intermediate Similarity	0.7098	NPC223427
Intermediate Similarity	0.7098	NPC165599
Intermediate Similarity	0.7097	NPC472112
Intermediate Similarity	0.7095	NPC472061
Intermediate Similarity	0.7095	NPC240384
Intermediate Similarity	0.7094	NPC216612
Intermediate Similarity	0.7091	NPC70259
Intermediate Similarity	0.7078	NPC475190
Intermediate Similarity	0.7075	NPC230683
Intermediate Similarity	0.7074	NPC26679
Intermediate Similarity	0.7071	NPC101543
Intermediate Similarity	0.7069	NPC469594
Intermediate Similarity	0.7067	NPC470930
Intermediate Similarity	0.7064	NPC205372
Intermediate Similarity	0.7061	NPC123976
Intermediate Similarity	0.7061	NPC123839
Intermediate Similarity	0.7061	NPC470020
Intermediate Similarity	0.7061	NPC167860
Intermediate Similarity	0.7059	NPC141454
Intermediate Similarity	0.7054	NPC470017
Intermediate Similarity	0.7049	NPC72905
Intermediate Similarity	0.7048	NPC39679
Intermediate Similarity	0.7046	NPC140296
Intermediate Similarity	0.7045	NPC205934
Intermediate Similarity	0.7045	NPC43787
Intermediate Similarity	0.7043	NPC478074
Intermediate Similarity	0.7042	NPC180504
Intermediate Similarity	0.704	NPC478080
Intermediate Similarity	0.704	NPC329793
Intermediate Similarity	0.704	NPC176538
Intermediate Similarity	0.7037	NPC41501
Intermediate Similarity	0.7037	NPC160381
Intermediate Similarity	0.7026	NPC223189
Intermediate Similarity	0.7022	NPC475774
Intermediate Similarity	0.7021	NPC175150
Intermediate Similarity	0.7021	NPC243633
Intermediate Similarity	0.702	NPC88923
Intermediate Similarity	0.702	NPC100734
Intermediate Similarity	0.702	NPC315634
Intermediate Similarity	0.7017	NPC311906
Intermediate Similarity	0.7009	NPC474798
Intermediate Similarity	0.7009	NPC477533
Intermediate Similarity	0.7009	NPC476044
Intermediate Similarity	0.7009	NPC276657

Drug Structure

NPD5479 OpenBabel08211708292D 29 33 0 0 0 0 0 0 0 0999 V2000 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 -2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 -2.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2947 -3.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8935 -2.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7070 -3.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4867 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1137 -4.8348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 -0.9727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.9781 0.0000 N 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 4.7654 -1.6418 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 18 1 0 0 0 0 3 22 2 0 0 0 0 4 6 1 0 0 0 0 4 17 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006442
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.17
ALogP	-0.0104
MLogP	3.44
XLogP	4.671
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	35.41
RO5 Violation	0