NPASS drugs

Drug Information

Drug ID:	NPD3420
Drug Name:
Molecular Formula:	C19H21FN2O2
Canonical SMILES:	CN(CCON/C(=C/C=C1C=CC(=O)C=C1)/c1ccccc1F)C
Standard InCHI:	InChI=1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,21H,13-14H2,1-2H3/b19-12+
Standard InCHIKey:	SCCRXWFKHMCECA-XDHOZWIPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3420

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	69
0.1-0.2	1298
0.2-0.3	6253
0.3-0.4	13980
0.4-0.5	7822
0.5-0.6	1305
0.6-0.7	163
0.7-0.8	0
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
Remote Similarity	0.6875	NPC472788
Remote Similarity	0.6822	NPC305602
Remote Similarity	0.6822	NPC17497
Remote Similarity	0.6757	NPC474974
Remote Similarity	0.6733	NPC271642
Remote Similarity	0.6724	NPC202613
Remote Similarity	0.6694	NPC275410
Remote Similarity	0.6667	NPC226143
Remote Similarity	0.6634	NPC98976
Remote Similarity	0.661	NPC167336
Remote Similarity	0.6607	NPC291070
Remote Similarity	0.6607	NPC246757
Remote Similarity	0.6602	NPC12857
Remote Similarity	0.6535	NPC291962
Remote Similarity	0.6535	NPC177684
Remote Similarity	0.6518	NPC473661
Remote Similarity	0.6514	NPC53492
Remote Similarity	0.6512	NPC39818
Remote Similarity	0.6505	NPC98269
Remote Similarity	0.6505	NPC325662
Remote Similarity	0.65	NPC172170
Remote Similarity	0.6484	NPC258531
Remote Similarity	0.6484	NPC112373
Remote Similarity	0.6484	NPC161956
Remote Similarity	0.646	NPC471309
Remote Similarity	0.6452	NPC57051
Remote Similarity	0.6449	NPC119677
Remote Similarity	0.6418	NPC472245
Remote Similarity	0.6418	NPC280807
Remote Similarity	0.6418	NPC314431
Remote Similarity	0.6417	NPC471447
Remote Similarity	0.6404	NPC256452
Remote Similarity	0.64	NPC472164
Remote Similarity	0.64	NPC219246
Remote Similarity	0.6389	NPC169016
Remote Similarity	0.6387	NPC275467
Remote Similarity	0.6379	NPC322598
Remote Similarity	0.6364	NPC311343
Remote Similarity	0.6364	NPC473031
Remote Similarity	0.6357	NPC279385
Remote Similarity	0.6357	NPC179605
Remote Similarity	0.6356	NPC291610
Remote Similarity	0.6348	NPC471320
Remote Similarity	0.6348	NPC471319
Remote Similarity	0.6346	NPC179726
Remote Similarity	0.6333	NPC476198
Remote Similarity	0.6316	NPC119326
Remote Similarity	0.6308	NPC257490
Remote Similarity	0.6308	NPC103292
Remote Similarity	0.6303	NPC471317
Remote Similarity	0.63	NPC98880
Remote Similarity	0.6296	NPC104070
Remote Similarity	0.6293	NPC472258
Remote Similarity	0.6286	NPC319645
Remote Similarity	0.6283	NPC470926
Remote Similarity	0.6271	NPC214200
Remote Similarity	0.6271	NPC228400
Remote Similarity	0.6261	NPC108339
Remote Similarity	0.625	NPC139658
Remote Similarity	0.625	NPC470877
Remote Similarity	0.625	NPC38262
Remote Similarity	0.6241	NPC472165
Remote Similarity	0.6241	NPC472244
Remote Similarity	0.6241	NPC470343
Remote Similarity	0.6238	NPC95289
Remote Similarity	0.6231	NPC316582
Remote Similarity	0.6222	NPC150863
Remote Similarity	0.622	NPC101139
Remote Similarity	0.6216	NPC471638
Remote Similarity	0.6214	NPC122327
Remote Similarity	0.6214	NPC112609
Remote Similarity	0.6214	NPC113000
Remote Similarity	0.6204	NPC53044
Remote Similarity	0.6202	NPC220698
Remote Similarity	0.6198	NPC143516
Remote Similarity	0.6198	NPC473418
Remote Similarity	0.6195	NPC471307
Remote Similarity	0.6195	NPC78041
Remote Similarity	0.6195	NPC141139
Remote Similarity	0.6195	NPC121872
Remote Similarity	0.6195	NPC159178
Remote Similarity	0.6195	NPC209764
Remote Similarity	0.6195	NPC74936
Remote Similarity	0.6195	NPC78154
Remote Similarity	0.6194	NPC322433
Remote Similarity	0.6183	NPC314192
Remote Similarity	0.6179	NPC473676
Remote Similarity	0.6176	NPC179224
Remote Similarity	0.6176	NPC326200
Remote Similarity	0.6172	NPC239357
Remote Similarity	0.6168	NPC475289
Remote Similarity	0.6168	NPC475573
Remote Similarity	0.6165	NPC192533
Remote Similarity	0.6165	NPC22746
Remote Similarity	0.6148	NPC130898
Remote Similarity	0.6148	NPC474804
Remote Similarity	0.6148	NPC474973
Remote Similarity	0.6147	NPC474088
Remote Similarity	0.614	NPC245259
Remote Similarity	0.6139	NPC16190
Remote Similarity	0.6139	NPC235059
Remote Similarity	0.6139	NPC169222
Remote Similarity	0.6131	NPC314473
Remote Similarity	0.6127	NPC130251
Remote Similarity	0.6126	NPC258046
Remote Similarity	0.6121	NPC161972
Remote Similarity	0.6121	NPC329430
Remote Similarity	0.6121	NPC58674
Remote Similarity	0.6121	NPC303045
Remote Similarity	0.6119	NPC477248
Remote Similarity	0.6119	NPC477249
Remote Similarity	0.6116	NPC113326
Remote Similarity	0.6116	NPC88267
Remote Similarity	0.6116	NPC150254
Remote Similarity	0.6116	NPC304761
Remote Similarity	0.6116	NPC147000
Remote Similarity	0.6116	NPC194390
Remote Similarity	0.6116	NPC226778
Remote Similarity	0.6116	NPC224610
Remote Similarity	0.6111	NPC231986
Remote Similarity	0.6093	NPC63370
Remote Similarity	0.6093	NPC36836
Remote Similarity	0.6084	NPC301760
Remote Similarity	0.6083	NPC327226
Remote Similarity	0.6078	NPC229235
Remote Similarity	0.6077	NPC228515
Remote Similarity	0.6075	NPC139901
Remote Similarity	0.6075	NPC151405
Remote Similarity	0.6071	NPC262295
Remote Similarity	0.6068	NPC25565
Remote Similarity	0.6066	NPC67043
Remote Similarity	0.6058	NPC299134
Remote Similarity	0.6053	NPC191444
Remote Similarity	0.605	NPC75496
Remote Similarity	0.6038	NPC329318
Remote Similarity	0.6038	NPC290638
Remote Similarity	0.6036	NPC3210
Remote Similarity	0.6034	NPC322040
Remote Similarity	0.6029	NPC307437
Remote Similarity	0.6029	NPC58827
Remote Similarity	0.6029	NPC72473
Remote Similarity	0.6018	NPC111233
Remote Similarity	0.6018	NPC262393
Remote Similarity	0.6018	NPC30445
Remote Similarity	0.6017	NPC311242
Remote Similarity	0.6017	NPC473501
Remote Similarity	0.6017	NPC475439
Remote Similarity	0.6016	NPC113099
Remote Similarity	0.6016	NPC327481
Remote Similarity	0.6016	NPC473498
Remote Similarity	0.6016	NPC33742
Remote Similarity	0.6016	NPC246904
Remote Similarity	0.6014	NPC157311
Remote Similarity	0.6014	NPC472243
Remote Similarity	0.6	NPC276699
Remote Similarity	0.6	NPC474473
Remote Similarity	0.6	NPC226438
Remote Similarity	0.6	NPC469537
Remote Similarity	0.6	NPC208183
Remote Similarity	0.6	NPC314287
Remote Similarity	0.6	NPC24777
Remote Similarity	0.6	NPC316797
Remote Similarity	0.6	NPC243289
Remote Similarity	0.5986	NPC77992
Remote Similarity	0.5985	NPC27833
Remote Similarity	0.5985	NPC209389
Remote Similarity	0.5982	NPC203076
Remote Similarity	0.5981	NPC137847
Remote Similarity	0.5981	NPC76455
Remote Similarity	0.5972	NPC316202
Remote Similarity	0.5971	NPC44805
Remote Similarity	0.5971	NPC8761
Remote Similarity	0.597	NPC283130
Remote Similarity	0.597	NPC328683
Remote Similarity	0.5968	NPC55529
Remote Similarity	0.5966	NPC164514
Remote Similarity	0.5966	NPC226096
Remote Similarity	0.5966	NPC108606
Remote Similarity	0.5966	NPC290515
Remote Similarity	0.5966	NPC303611
Remote Similarity	0.5965	NPC176858
Remote Similarity	0.5965	NPC173991
Remote Similarity	0.5963	NPC303245
Remote Similarity	0.5963	NPC89950
Remote Similarity	0.5959	NPC473804
Remote Similarity	0.5959	NPC314186
Remote Similarity	0.5956	NPC250476
Remote Similarity	0.5954	NPC314992
Remote Similarity	0.5952	NPC319579
Remote Similarity	0.595	NPC329375
Remote Similarity	0.5942	NPC187231
Remote Similarity	0.594	NPC71684
Remote Similarity	0.5938	NPC276949
Remote Similarity	0.5938	NPC35850
Remote Similarity	0.5929	NPC69057
Remote Similarity	0.5926	NPC78517
Remote Similarity	0.5926	NPC167577
Remote Similarity	0.5926	NPC285394
Remote Similarity	0.5926	NPC300205
Remote Similarity	0.5923	NPC470544

Drug Structure

NPD3420 OpenBabel08211703112D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 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 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 -3.4641 -0.0000 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 -1.7321 -0.0000 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 -3.4641 2.0000 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 -2.5981 -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 -2.5981 0.5000 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 0.0000 -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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 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 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 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 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 3 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 16 23 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000999
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6438382
ChEBI
CAS Number

Drug Properties

Molecular Weight	328.16
ALogP	0.8978
MLogP	3
XLogP	3.424
HDA	2
HBD	1
Rotatable Bonds	10
TPSA	41.57
RO5 Violation	0