NPASS drugs

Drug Information

Drug ID:	NPD4408
Drug Name:	Naftifine
Molecular Formula:	C21H21N
Canonical SMILES:	CN(Cc1cccc2c1cccc2)C/C=C/c1ccccc1
Standard InCHI:	InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+
Standard InCHIKey:	OZGNYLLQHRPOBR-DHZHZOJOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4408

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	343
0.1-0.2	1803
0.2-0.3	8197
0.3-0.4	12715
0.4-0.5	6245
0.5-0.6	1364
0.6-0.7	173
0.7-0.8	43
0.8-0.85	4
0.85-0.9	2
0.9-0.95	1
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	0.9	NPC470926
High Similarity	0.8947	NPC239854
High Similarity	0.8523	NPC104070
Intermediate Similarity	0.8316	NPC329430
Intermediate Similarity	0.814	NPC271642
Intermediate Similarity	0.8023	NPC98976
Intermediate Similarity	0.8022	NPC169016
Intermediate Similarity	0.7941	NPC474695
Intermediate Similarity	0.7849	NPC258046
Intermediate Similarity	0.7766	NPC60408
Intermediate Similarity	0.7634	NPC133162
Intermediate Similarity	0.7614	NPC307195
Intermediate Similarity	0.7582	NPC315216
Intermediate Similarity	0.7556	NPC12857
Intermediate Similarity	0.75	NPC231986
Intermediate Similarity	0.75	NPC96835
Intermediate Similarity	0.75	NPC258492
Intermediate Similarity	0.7475	NPC322040
Intermediate Similarity	0.7473	NPC159661
Intermediate Similarity	0.7442	NPC139416
Intermediate Similarity	0.7442	NPC213570
Intermediate Similarity	0.7442	NPC246822
Intermediate Similarity	0.7379	NPC474582
Intermediate Similarity	0.7363	NPC245896
Intermediate Similarity	0.7363	NPC66270
Intermediate Similarity	0.7363	NPC255345
Intermediate Similarity	0.7356	NPC72670
Intermediate Similarity	0.734	NPC119677
Intermediate Similarity	0.7308	NPC291610
Intermediate Similarity	0.7273	NPC193578
Intermediate Similarity	0.7273	NPC1008
Intermediate Similarity	0.7273	NPC87099
Intermediate Similarity	0.7273	NPC280135
Intermediate Similarity	0.7273	NPC226999
Intermediate Similarity	0.7273	NPC158028
Intermediate Similarity	0.7273	NPC135433
Intermediate Similarity	0.7273	NPC39799
Intermediate Similarity	0.7253	NPC249018
Intermediate Similarity	0.7253	NPC3190
Intermediate Similarity	0.7204	NPC50063
Intermediate Similarity	0.7191	NPC54269
Intermediate Similarity	0.7159	NPC251490
Intermediate Similarity	0.7143	NPC139658
Intermediate Similarity	0.713	NPC79618
Intermediate Similarity	0.713	NPC434
Intermediate Similarity	0.7129	NPC469330
Intermediate Similarity	0.7065	NPC325662
Intermediate Similarity	0.7065	NPC98269
Intermediate Similarity	0.7043	NPC320656
Intermediate Similarity	0.7	NPC1901
Remote Similarity	0.6977	NPC291066
Remote Similarity	0.6966	NPC219246
Remote Similarity	0.6923	NPC299134
Remote Similarity	0.6893	NPC108339
Remote Similarity	0.6869	NPC473031
Remote Similarity	0.686	NPC113670
Remote Similarity	0.6848	NPC276699
Remote Similarity	0.6827	NPC471319
Remote Similarity	0.6827	NPC471320
Remote Similarity	0.6818	NPC267443
Remote Similarity	0.6818	NPC6107
Remote Similarity	0.6813	NPC244738
Remote Similarity	0.6804	NPC474088
Remote Similarity	0.6782	NPC155172
Remote Similarity	0.6782	NPC32312
Remote Similarity	0.6778	NPC229235
Remote Similarity	0.6778	NPC263385
Remote Similarity	0.6774	NPC110264
Remote Similarity	0.6768	NPC203076
Remote Similarity	0.6744	NPC22786
Remote Similarity	0.6744	NPC71009
Remote Similarity	0.6739	NPC112609
Remote Similarity	0.6739	NPC122327
Remote Similarity	0.6739	NPC113000
Remote Similarity	0.6733	NPC470877
Remote Similarity	0.6733	NPC176858
Remote Similarity	0.6723	NPC314192
Remote Similarity	0.6723	NPC475915
Remote Similarity	0.6705	NPC113837
Remote Similarity	0.6705	NPC289915
Remote Similarity	0.6702	NPC290638
Remote Similarity	0.67	NPC17497
Remote Similarity	0.67	NPC305602
Remote Similarity	0.6699	NPC473661
Remote Similarity	0.6699	NPC108800
Remote Similarity	0.6696	NPC246904
Remote Similarity	0.6667	NPC141139
Remote Similarity	0.6667	NPC121872
Remote Similarity	0.6667	NPC191444
Remote Similarity	0.6667	NPC45756
Remote Similarity	0.6667	NPC471307
Remote Similarity	0.6667	NPC159178
Remote Similarity	0.6667	NPC78041
Remote Similarity	0.6667	NPC209764
Remote Similarity	0.6667	NPC74936
Remote Similarity	0.6639	NPC79698
Remote Similarity	0.6636	NPC473418
Remote Similarity	0.6636	NPC167336
Remote Similarity	0.6628	NPC150196
Remote Similarity	0.6628	NPC310758
Remote Similarity	0.6628	NPC246588
Remote Similarity	0.6628	NPC210849
Remote Similarity	0.6628	NPC238023
Remote Similarity	0.6609	NPC187036
Remote Similarity	0.6525	NPC313449
Remote Similarity	0.6525	NPC192209
Remote Similarity	0.6512	NPC147062
Remote Similarity	0.6496	NPC473573
Remote Similarity	0.6484	NPC473206
Remote Similarity	0.6484	NPC200936
Remote Similarity	0.6476	NPC471309
Remote Similarity	0.6471	NPC264580
Remote Similarity	0.6457	NPC473962
Remote Similarity	0.6437	NPC135924
Remote Similarity	0.6408	NPC298115
Remote Similarity	0.6404	NPC198023
Remote Similarity	0.6404	NPC65855
Remote Similarity	0.6404	NPC292758
Remote Similarity	0.6395	NPC64270
Remote Similarity	0.6395	NPC36357
Remote Similarity	0.6395	NPC114327
Remote Similarity	0.6391	NPC470925
Remote Similarity	0.6378	NPC126458
Remote Similarity	0.6372	NPC55529
Remote Similarity	0.6364	NPC29680
Remote Similarity	0.6364	NPC66517
Remote Similarity	0.6356	NPC288232
Remote Similarity	0.6333	NPC178527
Remote Similarity	0.6325	NPC296163
Remote Similarity	0.632	NPC252794
Remote Similarity	0.6311	NPC111233
Remote Similarity	0.6311	NPC12429
Remote Similarity	0.6311	NPC30445
Remote Similarity	0.6303	NPC313673
Remote Similarity	0.6296	NPC311242
Remote Similarity	0.6292	NPC88566
Remote Similarity	0.6292	NPC21211
Remote Similarity	0.6286	NPC220596
Remote Similarity	0.6286	NPC125226
Remote Similarity	0.6283	NPC45033
Remote Similarity	0.6279	NPC120441
Remote Similarity	0.6279	NPC65873
Remote Similarity	0.6279	NPC300345
Remote Similarity	0.6279	NPC212114
Remote Similarity	0.6263	NPC242628
Remote Similarity	0.6262	NPC256452
Remote Similarity	0.6262	NPC472880
Remote Similarity	0.625	NPC248705
Remote Similarity	0.625	NPC54368
Remote Similarity	0.6232	NPC95075
Remote Similarity	0.6232	NPC253883
Remote Similarity	0.6232	NPC90844
Remote Similarity	0.6232	NPC144863
Remote Similarity	0.6231	NPC313352
Remote Similarity	0.62	NPC14326
Remote Similarity	0.6198	NPC228515
Remote Similarity	0.6196	NPC22760
Remote Similarity	0.6195	NPC476198
Remote Similarity	0.619	NPC172128
Remote Similarity	0.6182	NPC323726
Remote Similarity	0.618	NPC200745
Remote Similarity	0.6179	NPC316896
Remote Similarity	0.6174	NPC302790
Remote Similarity	0.6172	NPC9856
Remote Similarity	0.6168	NPC474974
Remote Similarity	0.6163	NPC269586
Remote Similarity	0.6163	NPC198841
Remote Similarity	0.6162	NPC475289
Remote Similarity	0.6162	NPC475573
Remote Similarity	0.6148	NPC226143
Remote Similarity	0.6147	NPC472258
Remote Similarity	0.6143	NPC219162
Remote Similarity	0.6143	NPC92541
Remote Similarity	0.6142	NPC145754
Remote Similarity	0.6129	NPC297358
Remote Similarity	0.6126	NPC316797
Remote Similarity	0.6124	NPC126859
Remote Similarity	0.6124	NPC259665
Remote Similarity	0.6124	NPC89769
Remote Similarity	0.6111	NPC122718
Remote Similarity	0.6111	NPC50266
Remote Similarity	0.6106	NPC469974
Remote Similarity	0.6098	NPC316582
Remote Similarity	0.6095	NPC418308
Remote Similarity	0.6094	NPC8305
Remote Similarity	0.6094	NPC66177
Remote Similarity	0.6094	NPC268763
Remote Similarity	0.6091	NPC322598
Remote Similarity	0.6091	NPC49994
Remote Similarity	0.6078	NPC267704
Remote Similarity	0.6058	NPC471638
Remote Similarity	0.6055	NPC185208
Remote Similarity	0.6055	NPC219573
Remote Similarity	0.6053	NPC474559
Remote Similarity	0.6048	NPC273830
Remote Similarity	0.6048	NPC257490
Remote Similarity	0.6047	NPC149436
Remote Similarity	0.6047	NPC124802
Remote Similarity	0.6047	NPC277704
Remote Similarity	0.6045	NPC251722

Drug Structure

NPD4408 OpenBabel08211705262D 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 3.0000 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 -5.1962 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 -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 1.7321 1.0000 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 -4.3301 1.5000 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 0.8660 -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 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 -1.7321 3.0000 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 -3.4641 1.0000 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 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 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000752
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	47641
ChEBI
CAS Number

Drug Properties

Molecular Weight	287.17
ALogP	0.6065
MLogP	3.66
XLogP	9.154
HDA	1
HBD	0
Rotatable Bonds	6
TPSA	3.24
RO5 Violation	1