NPASS drugs

Drug Information

Drug ID:	NPD3813
Drug Name:	Nicofetamide
Molecular Formula:	C20H18N2O
Canonical SMILES:	OC(=NC(c1ccccc1)Cc1ccccc1)c1cccnc1
Standard InCHI:	InChI=1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23)
Standard InCHIKey:	DWODOIKZDGJOPQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3813

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	275
0.1-0.2	2365
0.2-0.3	9898
0.3-0.4	11169
0.4-0.5	3869
0.5-0.6	1847
0.6-0.7	1221
0.7-0.8	229
0.8-0.85	10
0.85-0.9	7
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
High Similarity	0.875	NPC212125
High Similarity	0.8693	NPC98187
High Similarity	0.8627	NPC471178
High Similarity	0.8618	NPC471177
High Similarity	0.8618	NPC124542
High Similarity	0.8618	NPC59779
High Similarity	0.8613	NPC306397
Intermediate Similarity	0.8478	NPC165370
Intermediate Similarity	0.8442	NPC97367
Intermediate Similarity	0.8392	NPC29702
Intermediate Similarity	0.8369	NPC256893
Intermediate Similarity	0.8367	NPC471323
Intermediate Similarity	0.8214	NPC471311
Intermediate Similarity	0.8214	NPC471313
Intermediate Similarity	0.8112	NPC324611
Intermediate Similarity	0.8025	NPC150048
Intermediate Similarity	0.8025	NPC203754
Intermediate Similarity	0.7975	NPC473057
Intermediate Similarity	0.7956	NPC91958
Intermediate Similarity	0.7929	NPC290094
Intermediate Similarity	0.7883	NPC240136
Intermediate Similarity	0.7883	NPC471402
Intermediate Similarity	0.7883	NPC297486
Intermediate Similarity	0.7848	NPC131718
Intermediate Similarity	0.7838	NPC251722
Intermediate Similarity	0.7838	NPC314102
Intermediate Similarity	0.7834	NPC129721
Intermediate Similarity	0.7793	NPC69914
Intermediate Similarity	0.7764	NPC108469
Intermediate Similarity	0.7762	NPC169625
Intermediate Similarity	0.7762	NPC202957
Intermediate Similarity	0.7746	NPC476322
Intermediate Similarity	0.7724	NPC476131
Intermediate Similarity	0.7718	NPC471312
Intermediate Similarity	0.7716	NPC63751
Intermediate Similarity	0.7698	NPC143603
Intermediate Similarity	0.7692	NPC166424
Intermediate Similarity	0.7692	NPC151489
Intermediate Similarity	0.7692	NPC245244
Intermediate Similarity	0.7692	NPC146373
Intermediate Similarity	0.7671	NPC315320
Intermediate Similarity	0.766	NPC182570
Intermediate Similarity	0.766	NPC48564
Intermediate Similarity	0.766	NPC265605
Intermediate Similarity	0.7655	NPC89490
Intermediate Similarity	0.7651	NPC328029
Intermediate Similarity	0.764	NPC102423
Intermediate Similarity	0.7603	NPC475090
Intermediate Similarity	0.7603	NPC475105
Intermediate Similarity	0.7603	NPC329896
Intermediate Similarity	0.7597	NPC167400
Intermediate Similarity	0.7574	NPC48938
Intermediate Similarity	0.7564	NPC288445
Intermediate Similarity	0.7562	NPC135141
Intermediate Similarity	0.7562	NPC92796
Intermediate Similarity	0.7562	NPC84508
Intermediate Similarity	0.7552	NPC46358
Intermediate Similarity	0.7529	NPC207851
Intermediate Similarity	0.7516	NPC24678
Intermediate Similarity	0.7516	NPC105818
Intermediate Similarity	0.7515	NPC158129
Intermediate Similarity	0.75	NPC471322
Intermediate Similarity	0.75	NPC101165
Intermediate Similarity	0.75	NPC138018
Intermediate Similarity	0.75	NPC27740
Intermediate Similarity	0.75	NPC27802
Intermediate Similarity	0.7484	NPC159856
Intermediate Similarity	0.7483	NPC114310
Intermediate Similarity	0.7483	NPC329825
Intermediate Similarity	0.747	NPC313791
Intermediate Similarity	0.7469	NPC71079
Intermediate Similarity	0.7455	NPC473764
Intermediate Similarity	0.7455	NPC314940
Intermediate Similarity	0.745	NPC322488
Intermediate Similarity	0.744	NPC59269
Intermediate Similarity	0.7439	NPC49954
Intermediate Similarity	0.7439	NPC474561
Intermediate Similarity	0.7434	NPC169433
Intermediate Similarity	0.7432	NPC282398
Intermediate Similarity	0.7429	NPC99666
Intermediate Similarity	0.7429	NPC324149
Intermediate Similarity	0.7423	NPC474217
Intermediate Similarity	0.7421	NPC259644
Intermediate Similarity	0.7421	NPC469765
Intermediate Similarity	0.7421	NPC469786
Intermediate Similarity	0.7421	NPC25008
Intermediate Similarity	0.7421	NPC469763
Intermediate Similarity	0.7421	NPC469760
Intermediate Similarity	0.7421	NPC73952
Intermediate Similarity	0.7414	NPC95783
Intermediate Similarity	0.7407	NPC279918
Intermediate Similarity	0.7403	NPC60553
Intermediate Similarity	0.7386	NPC315348
Intermediate Similarity	0.7386	NPC329541
Intermediate Similarity	0.7386	NPC32002
Intermediate Similarity	0.7386	NPC316811
Intermediate Similarity	0.7384	NPC15102
Intermediate Similarity	0.7375	NPC212376
Intermediate Similarity	0.7375	NPC211572
Intermediate Similarity	0.7375	NPC70922
Intermediate Similarity	0.7375	NPC80597
Intermediate Similarity	0.7375	NPC75540
Intermediate Similarity	0.7372	NPC314372
Intermediate Similarity	0.7365	NPC471294
Intermediate Similarity	0.7363	NPC475070
Intermediate Similarity	0.7362	NPC282231
Intermediate Similarity	0.7349	NPC194411
Intermediate Similarity	0.7346	NPC230869
Intermediate Similarity	0.7333	NPC127730
Intermediate Similarity	0.7333	NPC41717
Intermediate Similarity	0.7333	NPC160105
Intermediate Similarity	0.7333	NPC278366
Intermediate Similarity	0.7329	NPC469785
Intermediate Similarity	0.7318	NPC474916
Intermediate Similarity	0.7317	NPC194640
Intermediate Similarity	0.7301	NPC25899
Intermediate Similarity	0.7296	NPC40070
Intermediate Similarity	0.7294	NPC176199
Intermediate Similarity	0.7294	NPC215795
Intermediate Similarity	0.7284	NPC469762
Intermediate Similarity	0.7279	NPC76540
Intermediate Similarity	0.7278	NPC470111
Intermediate Similarity	0.7278	NPC477974
Intermediate Similarity	0.7278	NPC134586
Intermediate Similarity	0.7273	NPC85918
Intermediate Similarity	0.7267	NPC263455
Intermediate Similarity	0.7267	NPC220765
Intermediate Similarity	0.7262	NPC259545
Intermediate Similarity	0.7262	NPC314603
Intermediate Similarity	0.7257	NPC472289
Intermediate Similarity	0.7256	NPC48192
Intermediate Similarity	0.7255	NPC65408
Intermediate Similarity	0.7244	NPC190296
Intermediate Similarity	0.7241	NPC171171
Intermediate Similarity	0.7235	NPC96890
Intermediate Similarity	0.7235	NPC326575
Intermediate Similarity	0.7235	NPC211997
Intermediate Similarity	0.7232	NPC133140
Intermediate Similarity	0.7232	NPC195268
Intermediate Similarity	0.7229	NPC54988
Intermediate Similarity	0.7225	NPC204717
Intermediate Similarity	0.7222	NPC141353
Intermediate Similarity	0.7219	NPC469938
Intermediate Similarity	0.7219	NPC37423
Intermediate Similarity	0.7219	NPC275305
Intermediate Similarity	0.7215	NPC161292
Intermediate Similarity	0.7212	NPC159319
Intermediate Similarity	0.7212	NPC311276
Intermediate Similarity	0.7205	NPC312860
Intermediate Similarity	0.7203	NPC54102
Intermediate Similarity	0.7203	NPC162689
Intermediate Similarity	0.72	NPC46580
Intermediate Similarity	0.7197	NPC230085
Intermediate Similarity	0.7197	NPC159630
Intermediate Similarity	0.7193	NPC248462
Intermediate Similarity	0.7193	NPC164340
Intermediate Similarity	0.7193	NPC232340
Intermediate Similarity	0.7191	NPC289786
Intermediate Similarity	0.7186	NPC319456
Intermediate Similarity	0.7186	NPC317430
Intermediate Similarity	0.7184	NPC314002
Intermediate Similarity	0.7169	NPC477975
Intermediate Similarity	0.7167	NPC77555
Intermediate Similarity	0.7166	NPC5145
Intermediate Similarity	0.716	NPC63562
Intermediate Similarity	0.7158	NPC328596
Intermediate Similarity	0.7158	NPC328318
Intermediate Similarity	0.7152	NPC86288
Intermediate Similarity	0.7152	NPC315214
Intermediate Similarity	0.7152	NPC174421
Intermediate Similarity	0.7152	NPC47298
Intermediate Similarity	0.7152	NPC177404
Intermediate Similarity	0.7151	NPC271792
Intermediate Similarity	0.7151	NPC24864
Intermediate Similarity	0.7143	NPC150259
Intermediate Similarity	0.7143	NPC470233
Intermediate Similarity	0.7143	NPC235843
Intermediate Similarity	0.7135	NPC68354
Intermediate Similarity	0.7135	NPC184964
Intermediate Similarity	0.7134	NPC113812
Intermediate Similarity	0.7127	NPC212213
Intermediate Similarity	0.7126	NPC284678
Intermediate Similarity	0.712	NPC200836
Intermediate Similarity	0.712	NPC53144
Intermediate Similarity	0.7117	NPC51054
Intermediate Similarity	0.7114	NPC278451
Intermediate Similarity	0.7108	NPC476446
Intermediate Similarity	0.7108	NPC469813
Intermediate Similarity	0.7108	NPC478182
Intermediate Similarity	0.7108	NPC78375
Intermediate Similarity	0.7108	NPC32028
Intermediate Similarity	0.7101	NPC273532
Intermediate Similarity	0.7101	NPC252590
Intermediate Similarity	0.7099	NPC107287
Intermediate Similarity	0.7099	NPC325903
Intermediate Similarity	0.7091	NPC324203
Intermediate Similarity	0.7091	NPC322976
Intermediate Similarity	0.7091	NPC63338
Intermediate Similarity	0.7086	NPC62510
Intermediate Similarity	0.7083	NPC201700

Drug Structure

NPD3813 OpenBabel08211704332D 24 26 0 0 1 0 0 0 0 0999 V2000 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 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 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 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 -0.0000 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 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 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 0.5000 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 -0.0000 -1.0000 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 -4.5000 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 -4.0000 0.0000 C 0 0 3 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 3 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	302.14
ALogP	-0.1817
MLogP	3.33
XLogP	7.544
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	45.48
RO5 Violation	1