NPASS drugs

Drug Information

Drug ID:	NPD3178
Drug Name:	MKC-121
Molecular Formula:	C18H31NO2
Canonical SMILES:	CCCCCCCCCCCCCc1c[nH]c(c1)C(=O)O
Standard InCHI:	InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(18(20)21)19-15-16/h14-15,19H,2-13H2,1H3,(H,20,21)
Standard InCHIKey:	SAPABLLMPUULDD-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3178

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	218
0.1-0.2	1789
0.2-0.3	8684
0.3-0.4	13064
0.4-0.5	4093
0.5-0.6	1445
0.6-0.7	1270
0.7-0.8	304
0.8-0.85	20
0.85-0.9	3
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	0.8765	NPC33229
High Similarity	0.8683	NPC41717
High Similarity	0.8529	NPC302647
Intermediate Similarity	0.8483	NPC83111
Intermediate Similarity	0.8371	NPC278434
Intermediate Similarity	0.8316	NPC82370
Intermediate Similarity	0.8222	NPC209917
Intermediate Similarity	0.8202	NPC207851
Intermediate Similarity	0.8182	NPC248041
Intermediate Similarity	0.8182	NPC126709
Intermediate Similarity	0.8156	NPC311282
Intermediate Similarity	0.8079	NPC283219
Intermediate Similarity	0.8068	NPC267885
Intermediate Similarity	0.8033	NPC138370
Intermediate Similarity	0.8023	NPC14113
Intermediate Similarity	0.8023	NPC111275
Intermediate Similarity	0.8023	NPC145885
Intermediate Similarity	0.8023	NPC84827
Intermediate Similarity	0.8011	NPC149155
Intermediate Similarity	0.8011	NPC110500
Intermediate Similarity	0.8011	NPC203468
Intermediate Similarity	0.801	NPC472285
Intermediate Similarity	0.8	NPC273532
Intermediate Similarity	0.7989	NPC57398
Intermediate Similarity	0.7989	NPC78020
Intermediate Similarity	0.7959	NPC36405
Intermediate Similarity	0.7952	NPC302159
Intermediate Similarity	0.795	NPC229893
Intermediate Similarity	0.7914	NPC74153
Intermediate Similarity	0.7914	NPC141454
Intermediate Similarity	0.7912	NPC235684
Intermediate Similarity	0.7903	NPC202812
Intermediate Similarity	0.7897	NPC118940
Intermediate Similarity	0.7789	NPC45459
Intermediate Similarity	0.7789	NPC315491
Intermediate Similarity	0.7784	NPC266249
Intermediate Similarity	0.7778	NPC55772
Intermediate Similarity	0.7778	NPC213468
Intermediate Similarity	0.7778	NPC477041
Intermediate Similarity	0.7778	NPC477044
Intermediate Similarity	0.7766	NPC77061
Intermediate Similarity	0.7754	NPC473821
Intermediate Similarity	0.7751	NPC13432
Intermediate Similarity	0.7749	NPC471944
Intermediate Similarity	0.7737	NPC477045
Intermediate Similarity	0.7735	NPC477042
Intermediate Similarity	0.773	NPC321708
Intermediate Similarity	0.7725	NPC78767
Intermediate Similarity	0.7725	NPC473814
Intermediate Similarity	0.772	NPC477043
Intermediate Similarity	0.7704	NPC123839
Intermediate Similarity	0.7696	NPC213308
Intermediate Similarity	0.7688	NPC154339
Intermediate Similarity	0.7688	NPC212742
Intermediate Similarity	0.7668	NPC165599
Intermediate Similarity	0.766	NPC267343
Intermediate Similarity	0.7644	NPC123395
Intermediate Similarity	0.7644	NPC103361
Intermediate Similarity	0.7632	NPC262898
Intermediate Similarity	0.7622	NPC315555
Intermediate Similarity	0.7619	NPC15801
Intermediate Similarity	0.7619	NPC93390
Intermediate Similarity	0.76	NPC131718
Intermediate Similarity	0.76	NPC322644
Intermediate Similarity	0.7596	NPC71037
Intermediate Similarity	0.7592	NPC131887
Intermediate Similarity	0.7579	NPC179701
Intermediate Similarity	0.7561	NPC291517
Intermediate Similarity	0.7543	NPC474492
Intermediate Similarity	0.7526	NPC135950
Intermediate Similarity	0.7514	NPC102423
Intermediate Similarity	0.7514	NPC228835
Intermediate Similarity	0.7514	NPC162268
Intermediate Similarity	0.75	NPC469489
Intermediate Similarity	0.75	NPC82053
Intermediate Similarity	0.75	NPC470680
Intermediate Similarity	0.75	NPC471655
Intermediate Similarity	0.75	NPC67288
Intermediate Similarity	0.75	NPC100104
Intermediate Similarity	0.75	NPC52110
Intermediate Similarity	0.7488	NPC192712
Intermediate Similarity	0.7488	NPC74360
Intermediate Similarity	0.7486	NPC219336
Intermediate Similarity	0.7485	NPC85443
Intermediate Similarity	0.7473	NPC282103
Intermediate Similarity	0.7473	NPC295158
Intermediate Similarity	0.7464	NPC267853
Intermediate Similarity	0.7464	NPC315062
Intermediate Similarity	0.7463	NPC477979
Intermediate Similarity	0.7462	NPC244741
Intermediate Similarity	0.7462	NPC321428
Intermediate Similarity	0.7459	NPC313791
Intermediate Similarity	0.745	NPC110182
Intermediate Similarity	0.7448	NPC227582
Intermediate Similarity	0.7448	NPC156704
Intermediate Similarity	0.7447	NPC221873
Intermediate Similarity	0.7433	NPC94752
Intermediate Similarity	0.7432	NPC217372
Intermediate Similarity	0.7432	NPC183662
Intermediate Similarity	0.7432	NPC15573
Intermediate Similarity	0.7429	NPC244897
Intermediate Similarity	0.7424	NPC171787
Intermediate Similarity	0.7419	NPC477003
Intermediate Similarity	0.7414	NPC469765
Intermediate Similarity	0.7414	NPC469786
Intermediate Similarity	0.7414	NPC25008
Intermediate Similarity	0.7414	NPC73952
Intermediate Similarity	0.7414	NPC259644
Intermediate Similarity	0.7414	NPC469760
Intermediate Similarity	0.7414	NPC469763
Intermediate Similarity	0.7414	NPC312860
Intermediate Similarity	0.7411	NPC175602
Intermediate Similarity	0.7409	NPC474916
Intermediate Similarity	0.7396	NPC129412
Intermediate Similarity	0.7396	NPC114033
Intermediate Similarity	0.7396	NPC58268
Intermediate Similarity	0.7396	NPC101130
Intermediate Similarity	0.7394	NPC17059
Intermediate Similarity	0.7391	NPC11126
Intermediate Similarity	0.7389	NPC27041
Intermediate Similarity	0.7389	NPC312645
Intermediate Similarity	0.7387	NPC61038
Intermediate Similarity	0.738	NPC241025
Intermediate Similarity	0.738	NPC280290
Intermediate Similarity	0.7374	NPC183777
Intermediate Similarity	0.7374	NPC88008
Intermediate Similarity	0.7374	NPC233380
Intermediate Similarity	0.7371	NPC212376
Intermediate Similarity	0.7371	NPC211572
Intermediate Similarity	0.7371	NPC70922
Intermediate Similarity	0.7371	NPC80597
Intermediate Similarity	0.7371	NPC75540
Intermediate Similarity	0.7368	NPC167400
Intermediate Similarity	0.7363	NPC219087
Intermediate Similarity	0.7363	NPC207020
Intermediate Similarity	0.736	NPC473376
Intermediate Similarity	0.7358	NPC316411
Intermediate Similarity	0.7354	NPC75544
Intermediate Similarity	0.7349	NPC23215
Intermediate Similarity	0.734	NPC62749
Intermediate Similarity	0.734	NPC160381
Intermediate Similarity	0.7337	NPC284775
Intermediate Similarity	0.7333	NPC252338
Intermediate Similarity	0.7333	NPC160105
Intermediate Similarity	0.7333	NPC49954
Intermediate Similarity	0.7333	NPC474561
Intermediate Similarity	0.7327	NPC89508
Intermediate Similarity	0.7327	NPC229348
Intermediate Similarity	0.732	NPC472284
Intermediate Similarity	0.7318	NPC311276
Intermediate Similarity	0.731	NPC98715
Intermediate Similarity	0.731	NPC476098
Intermediate Similarity	0.7308	NPC262338
Intermediate Similarity	0.7305	NPC328029
Intermediate Similarity	0.7299	NPC24678
Intermediate Similarity	0.7299	NPC105818
Intermediate Similarity	0.7296	NPC300183
Intermediate Similarity	0.7292	NPC88315
Intermediate Similarity	0.7288	NPC469762
Intermediate Similarity	0.7283	NPC476419
Intermediate Similarity	0.7282	NPC54066
Intermediate Similarity	0.7282	NPC276657
Intermediate Similarity	0.7278	NPC42372
Intermediate Similarity	0.7277	NPC182222
Intermediate Similarity	0.7273	NPC469358
Intermediate Similarity	0.7273	NPC472259
Intermediate Similarity	0.7273	NPC263455
Intermediate Similarity	0.7273	NPC132539
Intermediate Similarity	0.7263	NPC282231
Intermediate Similarity	0.7263	NPC213629
Intermediate Similarity	0.7262	NPC114310
Intermediate Similarity	0.7259	NPC476874
Intermediate Similarity	0.7258	NPC469896
Intermediate Similarity	0.7257	NPC109158
Intermediate Similarity	0.7254	NPC157828
Intermediate Similarity	0.7254	NPC195239
Intermediate Similarity	0.7247	NPC230869
Intermediate Similarity	0.7241	NPC207866
Intermediate Similarity	0.724	NPC472292
Intermediate Similarity	0.724	NPC47190
Intermediate Similarity	0.7232	NPC141353
Intermediate Similarity	0.7232	NPC469785
Intermediate Similarity	0.7231	NPC171317
Intermediate Similarity	0.7231	NPC248782
Intermediate Similarity	0.7231	NPC470499
Intermediate Similarity	0.7228	NPC293216
Intermediate Similarity	0.7216	NPC11445
Intermediate Similarity	0.7216	NPC472293
Intermediate Similarity	0.7214	NPC478158
Intermediate Similarity	0.7214	NPC325297
Intermediate Similarity	0.7213	NPC249614
Intermediate Similarity	0.7209	NPC104712
Intermediate Similarity	0.7208	NPC98864
Intermediate Similarity	0.7207	NPC279918
Intermediate Similarity	0.7206	NPC478157
Intermediate Similarity	0.7202	NPC247735
Intermediate Similarity	0.7202	NPC472295
Intermediate Similarity	0.7202	NPC98156
Intermediate Similarity	0.7202	NPC292434
Intermediate Similarity	0.7202	NPC200397

Drug Structure

NPD3178 OpenBabel08211702562D 23 23 0 0 0 0 0 0 0 0999 V2000 -10.4006 -4.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9938 -5.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9993 -5.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4115 -5.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4170 -5.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8292 -4.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 -4.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 -3.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 -3.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -2.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 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 2.5032 -0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 19 1 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 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006434
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	293.24
ALogP	-3.7145
MLogP	3.11
XLogP	7.387
HDA	3
HBD	2
Rotatable Bonds	15
TPSA	53.09
RO5 Violation	2