NPASS drugs

Drug Information

Drug ID:	NPD2121
Drug Name:
Molecular Formula:	C16H20N2O2
Canonical SMILES:	O=C(c1c[nH]c2c1cccc2)OCCN1CCCCC1
Standard InCHI:	InChI=1S/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)14-12-17-15-7-3-2-6-13(14)15/h2-3,6-7,12,17H,1,4-5,8-11H2
Standard InCHIKey:	YGKPIROTKVQCCU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2121

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	298
0.1-0.2	1902
0.2-0.3	8794
0.3-0.4	10830
0.4-0.5	5789
0.5-0.6	1251
0.6-0.7	1383
0.7-0.8	618
0.8-0.85	18
0.85-0.9	6
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	0.9282	NPC138370
High Similarity	0.8964	NPC123839
High Similarity	0.886	NPC266249
High Similarity	0.8804	NPC278434
High Similarity	0.8696	NPC282103
High Similarity	0.866	NPC82053
High Similarity	0.8586	NPC118940
Intermediate Similarity	0.8408	NPC477979
Intermediate Similarity	0.8299	NPC67288
Intermediate Similarity	0.8276	NPC36405
Intermediate Similarity	0.822	NPC154339
Intermediate Similarity	0.8163	NPC103361
Intermediate Similarity	0.8155	NPC74360
Intermediate Similarity	0.8144	NPC135950
Intermediate Similarity	0.8135	NPC55493
Intermediate Similarity	0.8132	NPC42372
Intermediate Similarity	0.8122	NPC214428
Intermediate Similarity	0.8112	NPC474916
Intermediate Similarity	0.8093	NPC267343
Intermediate Similarity	0.8053	NPC284678
Intermediate Similarity	0.805	NPC132539
Intermediate Similarity	0.8031	NPC83111
Intermediate Similarity	0.8028	NPC260434
Intermediate Similarity	0.8	NPC182222
Intermediate Similarity	0.8	NPC229893
Intermediate Similarity	0.7979	NPC145885
Intermediate Similarity	0.7979	NPC14113
Intermediate Similarity	0.7979	NPC111275
Intermediate Similarity	0.7979	NPC84827
Intermediate Similarity	0.7968	NPC293216
Intermediate Similarity	0.7947	NPC71037
Intermediate Similarity	0.7921	NPC277350
Intermediate Similarity	0.7917	NPC280290
Intermediate Similarity	0.7907	NPC196718
Intermediate Similarity	0.79	NPC471944
Intermediate Similarity	0.7889	NPC241024
Intermediate Similarity	0.7885	NPC312645
Intermediate Similarity	0.7885	NPC472285
Intermediate Similarity	0.7884	NPC284775
Intermediate Similarity	0.7882	NPC243850
Intermediate Similarity	0.7876	NPC160381
Intermediate Similarity	0.7868	NPC19692
Intermediate Similarity	0.7868	NPC220151
Intermediate Similarity	0.7865	NPC477003
Intermediate Similarity	0.786	NPC315062
Intermediate Similarity	0.7843	NPC171787
Intermediate Similarity	0.7831	NPC84347
Intermediate Similarity	0.7828	NPC245916
Intermediate Similarity	0.7824	NPC102593
Intermediate Similarity	0.7816	NPC82370
Intermediate Similarity	0.7812	NPC102755
Intermediate Similarity	0.7804	NPC192712
Intermediate Similarity	0.78	NPC123395
Intermediate Similarity	0.7795	NPC196251
Intermediate Similarity	0.7795	NPC102338
Intermediate Similarity	0.7795	NPC111602
Intermediate Similarity	0.7795	NPC63199
Intermediate Similarity	0.7794	NPC183777
Intermediate Similarity	0.7784	NPC102423
Intermediate Similarity	0.7778	NPC219087
Intermediate Similarity	0.7778	NPC110500
Intermediate Similarity	0.7778	NPC267853
Intermediate Similarity	0.7778	NPC149155
Intermediate Similarity	0.7778	NPC203468
Intermediate Similarity	0.7778	NPC202812
Intermediate Similarity	0.7772	NPC476874
Intermediate Similarity	0.7772	NPC131718
Intermediate Similarity	0.7766	NPC249614
Intermediate Similarity	0.776	NPC470677
Intermediate Similarity	0.7755	NPC469489
Intermediate Similarity	0.7754	NPC78020
Intermediate Similarity	0.7752	NPC316411
Intermediate Similarity	0.7749	NPC213468
Intermediate Similarity	0.7749	NPC126709
Intermediate Similarity	0.7749	NPC248041
Intermediate Similarity	0.7749	NPC283219
Intermediate Similarity	0.7746	NPC122436
Intermediate Similarity	0.7742	NPC244897
Intermediate Similarity	0.774	NPC89508
Intermediate Similarity	0.7739	NPC79356
Intermediate Similarity	0.7739	NPC472293
Intermediate Similarity	0.7739	NPC102592
Intermediate Similarity	0.7738	NPC148889
Intermediate Similarity	0.7737	NPC267885
Intermediate Similarity	0.7727	NPC81802
Intermediate Similarity	0.7727	NPC247735
Intermediate Similarity	0.7727	NPC472210
Intermediate Similarity	0.7727	NPC101350
Intermediate Similarity	0.7727	NPC269886
Intermediate Similarity	0.7727	NPC472295
Intermediate Similarity	0.7716	NPC476460
Intermediate Similarity	0.7711	NPC472297
Intermediate Similarity	0.7711	NPC472296
Intermediate Similarity	0.7708	NPC469896
Intermediate Similarity	0.7692	NPC235684
Intermediate Similarity	0.7692	NPC315555
Intermediate Similarity	0.7692	NPC62749
Intermediate Similarity	0.7685	NPC57398
Intermediate Similarity	0.7682	NPC15801
Intermediate Similarity	0.7682	NPC235685
Intermediate Similarity	0.7677	NPC472292
Intermediate Similarity	0.7668	NPC191415
Intermediate Similarity	0.7665	NPC329858
Intermediate Similarity	0.7665	NPC314333
Intermediate Similarity	0.7662	NPC131887
Intermediate Similarity	0.7656	NPC234078
Intermediate Similarity	0.7656	NPC55772
Intermediate Similarity	0.7656	NPC221100
Intermediate Similarity	0.7653	NPC2395
Intermediate Similarity	0.765	NPC109922
Intermediate Similarity	0.7647	NPC98715
Intermediate Similarity	0.7638	NPC88315
Intermediate Similarity	0.7638	NPC326422
Intermediate Similarity	0.7634	NPC242116
Intermediate Similarity	0.7632	NPC313791
Intermediate Similarity	0.763	NPC27041
Intermediate Similarity	0.7629	NPC48938
Intermediate Similarity	0.7629	NPC469358
Intermediate Similarity	0.7624	NPC81535
Intermediate Similarity	0.7614	NPC321708
Intermediate Similarity	0.7608	NPC318299
Intermediate Similarity	0.7606	NPC114637
Intermediate Similarity	0.7606	NPC276657
Intermediate Similarity	0.7598	NPC193761
Intermediate Similarity	0.7594	NPC311276
Intermediate Similarity	0.7593	NPC24370
Intermediate Similarity	0.7593	NPC319232
Intermediate Similarity	0.759	NPC207851
Intermediate Similarity	0.759	NPC110158
Intermediate Similarity	0.7586	NPC213308
Intermediate Similarity	0.7586	NPC315491
Intermediate Similarity	0.7586	NPC45459
Intermediate Similarity	0.7583	NPC152768
Intermediate Similarity	0.7583	NPC148183
Intermediate Similarity	0.7583	NPC471192
Intermediate Similarity	0.7577	NPC275292
Intermediate Similarity	0.7577	NPC243381
Intermediate Similarity	0.7571	NPC472291
Intermediate Similarity	0.7571	NPC317752
Intermediate Similarity	0.7571	NPC229348
Intermediate Similarity	0.757	NPC60621
Intermediate Similarity	0.7568	NPC469762
Intermediate Similarity	0.7562	NPC472116
Intermediate Similarity	0.7561	NPC165599
Intermediate Similarity	0.756	NPC72956
Intermediate Similarity	0.755	NPC198673
Intermediate Similarity	0.755	NPC304203
Intermediate Similarity	0.7549	NPC300183
Intermediate Similarity	0.7548	NPC478158
Intermediate Similarity	0.7546	NPC235885
Intermediate Similarity	0.7539	NPC191310
Intermediate Similarity	0.7537	NPC74413
Intermediate Similarity	0.7536	NPC244741
Intermediate Similarity	0.7536	NPC46225
Intermediate Similarity	0.7536	NPC478157
Intermediate Similarity	0.7536	NPC225821
Intermediate Similarity	0.7536	NPC193238
Intermediate Similarity	0.7525	NPC141454
Intermediate Similarity	0.7525	NPC221873
Intermediate Similarity	0.7525	NPC90229
Intermediate Similarity	0.7524	NPC6865
Intermediate Similarity	0.7524	NPC153980
Intermediate Similarity	0.7524	NPC327592
Intermediate Similarity	0.7523	NPC472099
Intermediate Similarity	0.7523	NPC240384
Intermediate Similarity	0.7523	NPC104712
Intermediate Similarity	0.7514	NPC469785
Intermediate Similarity	0.7513	NPC194040
Intermediate Similarity	0.7512	NPC309845
Intermediate Similarity	0.7512	NPC281049
Intermediate Similarity	0.7512	NPC474121
Intermediate Similarity	0.7512	NPC474116
Intermediate Similarity	0.7512	NPC157828
Intermediate Similarity	0.7512	NPC195239
Intermediate Similarity	0.7512	NPC162730
Intermediate Similarity	0.75	NPC254240
Intermediate Similarity	0.75	NPC19872
Intermediate Similarity	0.75	NPC128265
Intermediate Similarity	0.75	NPC127677
Intermediate Similarity	0.75	NPC49547
Intermediate Similarity	0.75	NPC107287
Intermediate Similarity	0.75	NPC228835
Intermediate Similarity	0.75	NPC199851
Intermediate Similarity	0.75	NPC258062
Intermediate Similarity	0.75	NPC294909
Intermediate Similarity	0.75	NPC312870
Intermediate Similarity	0.7488	NPC168911
Intermediate Similarity	0.7488	NPC317373
Intermediate Similarity	0.7477	NPC477549
Intermediate Similarity	0.7475	NPC11445
Intermediate Similarity	0.7474	NPC233050
Intermediate Similarity	0.7474	NPC276540
Intermediate Similarity	0.7466	NPC323752
Intermediate Similarity	0.7462	NPC133003
Intermediate Similarity	0.7453	NPC474412
Intermediate Similarity	0.7451	NPC293917
Intermediate Similarity	0.745	NPC92111
Intermediate Similarity	0.7442	NPC323969
Intermediate Similarity	0.7441	NPC471193
Intermediate Similarity	0.7441	NPC471194

Drug Structure

NPD2121 OpenBabel08211701392D 21 23 0 0 0 0 0 0 0 0999 V2000 6.2788 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 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 1.9487 -1.7024 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 4.5468 -0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 2 0 0 0 0 7 15 2 0 0 0 0 8 18 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001279
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3272300
ChEBI
CAS Number

Drug Properties

Molecular Weight	272.15
ALogP	-1.3159
MLogP	2.78
XLogP	3.154
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	45.33
RO5 Violation	0