NPASS drugs

Drug Information

Drug ID:	NPD2743
Drug Name:	Ethyl loflazepate
Molecular Formula:	C18H14ClFN2O3
Canonical SMILES:	CCOC(=O)C1N=C(c2c(N=C1O)ccc(c2)Cl)c1ccccc1F
Standard InCHI:	InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
Standard InCHIKey:	CUCHJCMWNFEYOM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2743

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	105
0.1-0.2	1224
0.2-0.3	9119
0.3-0.4	14611
0.4-0.5	4583
0.5-0.6	1220
0.6-0.7	26
0.7-0.8	1
0.8-0.85	1
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	0.8296	NPC317564
Intermediate Similarity	0.7584	NPC325599
Remote Similarity	0.6774	NPC313352
Remote Similarity	0.6577	NPC45777
Remote Similarity	0.6577	NPC477061
Remote Similarity	0.6494	NPC476950
Remote Similarity	0.6448	NPC232872
Remote Similarity	0.6258	NPC4974
Remote Similarity	0.625	NPC80150
Remote Similarity	0.6225	NPC310467
Remote Similarity	0.6222	NPC78154
Remote Similarity	0.6205	NPC314186
Remote Similarity	0.618	NPC116961
Remote Similarity	0.6178	NPC478079
Remote Similarity	0.6163	NPC473297
Remote Similarity	0.6159	NPC169328
Remote Similarity	0.6135	NPC287358
Remote Similarity	0.6108	NPC477890
Remote Similarity	0.6107	NPC187036
Remote Similarity	0.6095	NPC254798
Remote Similarity	0.6093	NPC147957
Remote Similarity	0.6084	NPC471310
Remote Similarity	0.6067	NPC471318
Remote Similarity	0.604	NPC273814
Remote Similarity	0.6014	NPC319579
Remote Similarity	0.6013	NPC237420
Remote Similarity	0.6012	NPC471132
Remote Similarity	0.6	NPC313810
Remote Similarity	0.5989	NPC95412
Remote Similarity	0.5987	NPC317758
Remote Similarity	0.5975	NPC199738
Remote Similarity	0.5975	NPC210950
Remote Similarity	0.5967	NPC83241
Remote Similarity	0.5964	NPC469427
Remote Similarity	0.5964	NPC469426
Remote Similarity	0.596	NPC205652
Remote Similarity	0.5949	NPC325013
Remote Similarity	0.5948	NPC192209
Remote Similarity	0.5935	NPC190663
Remote Similarity	0.5935	NPC478015
Remote Similarity	0.5935	NPC316582
Remote Similarity	0.5935	NPC478016
Remote Similarity	0.5935	NPC478014
Remote Similarity	0.5899	NPC476231
Remote Similarity	0.5894	NPC296163
Remote Similarity	0.5886	NPC470507
Remote Similarity	0.5874	NPC12730
Remote Similarity	0.5868	NPC243162
Remote Similarity	0.5864	NPC316746
Remote Similarity	0.5862	NPC178681
Remote Similarity	0.586	NPC160493
Remote Similarity	0.5856	NPC469462
Remote Similarity	0.5855	NPC470550
Remote Similarity	0.585	NPC327481
Remote Similarity	0.5849	NPC47667
Remote Similarity	0.5848	NPC478039
Remote Similarity	0.5844	NPC313449
Remote Similarity	0.5843	NPC122553
Remote Similarity	0.5839	NPC259098
Remote Similarity	0.5839	NPC197680
Remote Similarity	0.5828	NPC246913
Remote Similarity	0.5823	NPC328683
Remote Similarity	0.5823	NPC283130
Remote Similarity	0.5823	NPC35996
Remote Similarity	0.5819	NPC211525
Remote Similarity	0.5819	NPC153694
Remote Similarity	0.5819	NPC477887
Remote Similarity	0.5817	NPC197470
Remote Similarity	0.5815	NPC469938
Remote Similarity	0.5815	NPC227778
Remote Similarity	0.5812	NPC175474
Remote Similarity	0.5806	NPC264580
Remote Similarity	0.5801	NPC278887
Remote Similarity	0.5789	NPC282092
Remote Similarity	0.5789	NPC477556
Remote Similarity	0.5787	NPC97380
Remote Similarity	0.5787	NPC310403
Remote Similarity	0.5787	NPC63210
Remote Similarity	0.5787	NPC263709
Remote Similarity	0.5787	NPC477591
Remote Similarity	0.5787	NPC148468
Remote Similarity	0.5787	NPC243673
Remote Similarity	0.5782	NPC474559
Remote Similarity	0.578	NPC321617
Remote Similarity	0.5778	NPC189116
Remote Similarity	0.5776	NPC58827
Remote Similarity	0.5776	NPC72473
Remote Similarity	0.5776	NPC307437
Remote Similarity	0.5772	NPC302790
Remote Similarity	0.5767	NPC315934
Remote Similarity	0.5767	NPC477392
Remote Similarity	0.5765	NPC314287
Remote Similarity	0.5758	NPC184437
Remote Similarity	0.5756	NPC259678
Remote Similarity	0.5754	NPC143457
Remote Similarity	0.5753	NPC164859
Remote Similarity	0.5753	NPC14325
Remote Similarity	0.5753	NPC28848
Remote Similarity	0.575	NPC474926
Remote Similarity	0.5747	NPC37548
Remote Similarity	0.5745	NPC471309
Remote Similarity	0.5741	NPC101372
Remote Similarity	0.574	NPC32002
Remote Similarity	0.574	NPC316202
Remote Similarity	0.574	NPC315348
Remote Similarity	0.574	NPC471574
Remote Similarity	0.574	NPC161069
Remote Similarity	0.5738	NPC269383
Remote Similarity	0.5738	NPC151030
Remote Similarity	0.5737	NPC477391
Remote Similarity	0.5734	NPC311242
Remote Similarity	0.573	NPC13367
Remote Similarity	0.573	NPC104345
Remote Similarity	0.5724	NPC474584
Remote Similarity	0.5722	NPC133470
Remote Similarity	0.5722	NPC289776
Remote Similarity	0.5722	NPC191863
Remote Similarity	0.5714	NPC245259
Remote Similarity	0.5707	NPC204303
Remote Similarity	0.5705	NPC228515
Remote Similarity	0.5705	NPC314992
Remote Similarity	0.5704	NPC15839
Remote Similarity	0.57	NPC476874
Remote Similarity	0.5691	NPC271958
Remote Similarity	0.5691	NPC45112
Remote Similarity	0.5691	NPC134413
Remote Similarity	0.5691	NPC263507
Remote Similarity	0.5689	NPC159589
Remote Similarity	0.5684	NPC470003
Remote Similarity	0.5677	NPC2265
Remote Similarity	0.5676	NPC211551
Remote Similarity	0.5676	NPC49315
Remote Similarity	0.5674	NPC477156
Remote Similarity	0.5674	NPC477157
Remote Similarity	0.567	NPC129909
Remote Similarity	0.5668	NPC293472
Remote Similarity	0.5667	NPC77294
Remote Similarity	0.5661	NPC192270
Remote Similarity	0.5659	NPC471130
Remote Similarity	0.5659	NPC470069
Remote Similarity	0.5659	NPC52059
Remote Similarity	0.5657	NPC187951
Remote Similarity	0.5644	NPC150863
Remote Similarity	0.5641	NPC55493
Remote Similarity	0.564	NPC136002
Remote Similarity	0.5638	NPC219336
Remote Similarity	0.5634	NPC476483
Remote Similarity	0.5632	NPC143533
Remote Similarity	0.5632	NPC86678
Remote Similarity	0.5628	NPC238430
Remote Similarity	0.5628	NPC241024
Remote Similarity	0.5625	NPC477163
Remote Similarity	0.5622	NPC193761
Remote Similarity	0.5622	NPC300114
Remote Similarity	0.5622	NPC355
Remote Similarity	0.5621	NPC46098
Remote Similarity	0.5621	NPC307357
Remote Similarity	0.5621	NPC268841
Remote Similarity	0.5621	NPC471312
Remote Similarity	0.5618	NPC38736
Remote Similarity	0.5618	NPC161827
Remote Similarity	0.5615	NPC267885
Remote Similarity	0.5615	NPC288785
Remote Similarity	0.5614	NPC477155
Remote Similarity	0.5613	NPC288232
Remote Similarity	0.5612	NPC12429
Remote Similarity	0.5612	NPC325441
Remote Similarity	0.561	NPC314431
Remote Similarity	0.5608	NPC469896
Remote Similarity	0.5607	NPC138775
Remote Similarity	0.5607	NPC116519
Remote Similarity	0.5605	NPC220698
Remote Similarity	0.5603	NPC226438
Remote Similarity	0.5602	NPC245741
Remote Similarity	0.56	NPC313985
Remote Similarity	0.56	NPC195461
Remote Similarity	0.56	NPC249150
Remote Similarity	0.56	NPC37584
Remote Similarity	0.56	NPC79129
Remote Similarity	0.56	NPC49196
Remote Similarity	0.56	NPC81654

Drug Structure

NPD2743 OpenBabel08211702552D 26 28 0 0 1 0 0 0 0 0999 V2000 0.7180 4.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 3.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -2.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 1.0151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 -3.8557 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -2.6623 0.0000 F 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 2.2219 0.3349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 2.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 2.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 1.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 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 11 2 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01545
ChEMBL	CHEMBL1213460
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01293
PubChem CID
ChEBI	31573
CAS Number	29177-84-2

Drug Properties

Molecular Weight	360.07
ALogP	1.1413
MLogP	2.67
XLogP	4.766
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	71.25
RO5 Violation	0