NPASS drugs

Drug Information

Drug ID:	NPD5040
Drug Name:
Molecular Formula:	C22H24N4O2
Canonical SMILES:	CN(CCNC(=O)c1nccc2c1cc1c(c2C)n(c2c1cc(O)cc2)C)C
Standard InCHI:	InChI=1S/C22H24N4O2/c1-13-15-7-8-23-20(22(28)24-9-10-25(2)3)17(15)12-18-16-11-14(27)5-6-19(16)26(4)21(13)18/h5-8,11-12,27H,9-10H2,1-4H3,(H,24,28)
Standard InCHIKey:	ZDUZYDDAHVZGCI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5040

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	402
0.1-0.2	2321
0.2-0.3	9898
0.3-0.4	6756
0.4-0.5	7896
0.5-0.6	1870
0.6-0.7	1332
0.7-0.8	407
0.8-0.85	8
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	0.8436	NPC270918
Intermediate Similarity	0.8348	NPC207686
Intermediate Similarity	0.8238	NPC477549
Intermediate Similarity	0.816	NPC211813
Intermediate Similarity	0.8084	NPC475070
Intermediate Similarity	0.8028	NPC9894
Intermediate Similarity	0.8028	NPC208284
Intermediate Similarity	0.8009	NPC27041
Intermediate Similarity	0.7982	NPC276657
Intermediate Similarity	0.7965	NPC15801
Intermediate Similarity	0.7965	NPC184225
Intermediate Similarity	0.7964	NPC322064
Intermediate Similarity	0.7928	NPC469727
Intermediate Similarity	0.7915	NPC208522
Intermediate Similarity	0.7879	NPC97902
Intermediate Similarity	0.786	NPC326363
Intermediate Similarity	0.7838	NPC237740
Intermediate Similarity	0.782	NPC99666
Intermediate Similarity	0.7818	NPC5145
Intermediate Similarity	0.7814	NPC213308
Intermediate Similarity	0.7814	NPC315491
Intermediate Similarity	0.7814	NPC45459
Intermediate Similarity	0.7812	NPC264285
Intermediate Similarity	0.7807	NPC319232
Intermediate Similarity	0.7807	NPC24370
Intermediate Similarity	0.7802	NPC325976
Intermediate Similarity	0.7788	NPC476098
Intermediate Similarity	0.7778	NPC41679
Intermediate Similarity	0.7773	NPC61038
Intermediate Similarity	0.7768	NPC476041
Intermediate Similarity	0.7768	NPC304926
Intermediate Similarity	0.7751	NPC171171
Intermediate Similarity	0.7748	NPC219087
Intermediate Similarity	0.7738	NPC309845
Intermediate Similarity	0.7731	NPC178858
Intermediate Similarity	0.7727	NPC171787
Intermediate Similarity	0.7716	NPC132329
Intermediate Similarity	0.7716	NPC49547
Intermediate Similarity	0.7706	NPC200836
Intermediate Similarity	0.7706	NPC53144
Intermediate Similarity	0.7703	NPC314002
Intermediate Similarity	0.7689	NPC160898
Intermediate Similarity	0.7682	NPC53344
Intermediate Similarity	0.7678	NPC128751
Intermediate Similarity	0.7678	NPC246700
Intermediate Similarity	0.7674	NPC156704
Intermediate Similarity	0.7665	NPC14686
Intermediate Similarity	0.7661	NPC57398
Intermediate Similarity	0.7656	NPC204717
Intermediate Similarity	0.7652	NPC470018
Intermediate Similarity	0.7647	NPC82548
Intermediate Similarity	0.7647	NPC142385
Intermediate Similarity	0.7644	NPC469928
Intermediate Similarity	0.7642	NPC106833
Intermediate Similarity	0.7642	NPC469497
Intermediate Similarity	0.7638	NPC45048
Intermediate Similarity	0.7636	NPC175602
Intermediate Similarity	0.7634	NPC207866
Intermediate Similarity	0.7621	NPC269270
Intermediate Similarity	0.7619	NPC74575
Intermediate Similarity	0.7608	NPC220765
Intermediate Similarity	0.7607	NPC323752
Intermediate Similarity	0.7605	NPC72905
Intermediate Similarity	0.7598	NPC16352
Intermediate Similarity	0.7598	NPC279589
Intermediate Similarity	0.7597	NPC477112
Intermediate Similarity	0.7593	NPC90229
Intermediate Similarity	0.7593	NPC473814
Intermediate Similarity	0.7593	NPC77555
Intermediate Similarity	0.7593	NPC78767
Intermediate Similarity	0.7593	NPC63971
Intermediate Similarity	0.7593	NPC91868
Intermediate Similarity	0.7589	NPC110182
Intermediate Similarity	0.7585	NPC28945
Intermediate Similarity	0.7578	NPC470020
Intermediate Similarity	0.757	NPC324149
Intermediate Similarity	0.7568	NPC477111
Intermediate Similarity	0.7565	NPC322482
Intermediate Similarity	0.7565	NPC229893
Intermediate Similarity	0.7564	NPC279189
Intermediate Similarity	0.7564	NPC200553
Intermediate Similarity	0.7561	NPC74619
Intermediate Similarity	0.7556	NPC31700
Intermediate Similarity	0.7553	NPC101350
Intermediate Similarity	0.7544	NPC74360
Intermediate Similarity	0.7543	NPC6215
Intermediate Similarity	0.7543	NPC157931
Intermediate Similarity	0.7533	NPC293151
Intermediate Similarity	0.7531	NPC295452
Intermediate Similarity	0.7531	NPC171393
Intermediate Similarity	0.7523	NPC88008
Intermediate Similarity	0.7512	NPC153042
Intermediate Similarity	0.7511	NPC472259
Intermediate Similarity	0.7511	NPC235685
Intermediate Similarity	0.751	NPC132385
Intermediate Similarity	0.75	NPC253675
Intermediate Similarity	0.75	NPC214980
Intermediate Similarity	0.75	NPC477609
Intermediate Similarity	0.75	NPC93390
Intermediate Similarity	0.75	NPC85273
Intermediate Similarity	0.749	NPC478009
Intermediate Similarity	0.749	NPC478010
Intermediate Similarity	0.7489	NPC122436
Intermediate Similarity	0.7477	NPC477113
Intermediate Similarity	0.7477	NPC131887
Intermediate Similarity	0.7477	NPC474916
Intermediate Similarity	0.7468	NPC162002
Intermediate Similarity	0.7467	NPC82370
Intermediate Similarity	0.7467	NPC294375
Intermediate Similarity	0.7464	NPC88363
Intermediate Similarity	0.7459	NPC137353
Intermediate Similarity	0.7458	NPC473312
Intermediate Similarity	0.7457	NPC476818
Intermediate Similarity	0.7455	NPC476116
Intermediate Similarity	0.745	NPC315467
Intermediate Similarity	0.7446	NPC220851
Intermediate Similarity	0.7446	NPC210434
Intermediate Similarity	0.7436	NPC253580
Intermediate Similarity	0.7435	NPC323969
Intermediate Similarity	0.7429	NPC271792
Intermediate Similarity	0.7426	NPC174489
Intermediate Similarity	0.7426	NPC182222
Intermediate Similarity	0.7421	NPC328318
Intermediate Similarity	0.7421	NPC328596
Intermediate Similarity	0.7419	NPC478006
Intermediate Similarity	0.7419	NPC276517
Intermediate Similarity	0.7417	NPC210296
Intermediate Similarity	0.7416	NPC184964
Intermediate Similarity	0.7415	NPC477516
Intermediate Similarity	0.7414	NPC51388
Intermediate Similarity	0.7412	NPC477110
Intermediate Similarity	0.7409	NPC249040
Intermediate Similarity	0.7403	NPC280799
Intermediate Similarity	0.7401	NPC477610
Intermediate Similarity	0.7395	NPC83111
Intermediate Similarity	0.7395	NPC295228
Intermediate Similarity	0.7393	NPC470126
Intermediate Similarity	0.738	NPC472285
Intermediate Similarity	0.7376	NPC471944
Intermediate Similarity	0.7373	NPC45850
Intermediate Similarity	0.7366	NPC183777
Intermediate Similarity	0.7364	NPC285343
Intermediate Similarity	0.7364	NPC476167
Intermediate Similarity	0.7364	NPC26641
Intermediate Similarity	0.7362	NPC477607
Intermediate Similarity	0.7362	NPC477608
Intermediate Similarity	0.7359	NPC472099
Intermediate Similarity	0.7357	NPC294620
Intermediate Similarity	0.7352	NPC74153
Intermediate Similarity	0.7352	NPC227582
Intermediate Similarity	0.735	NPC103687
Intermediate Similarity	0.735	NPC132631
Intermediate Similarity	0.7345	NPC471304
Intermediate Similarity	0.7342	NPC476073
Intermediate Similarity	0.7336	NPC94752
Intermediate Similarity	0.7336	NPC107836
Intermediate Similarity	0.7331	NPC278525
Intermediate Similarity	0.7331	NPC24019
Intermediate Similarity	0.733	NPC176538
Intermediate Similarity	0.7325	NPC236668
Intermediate Similarity	0.7321	NPC317373
Intermediate Similarity	0.7321	NPC476124
Intermediate Similarity	0.7321	NPC300156
Intermediate Similarity	0.7321	NPC45190
Intermediate Similarity	0.7321	NPC476121
Intermediate Similarity	0.7319	NPC478078
Intermediate Similarity	0.7318	NPC192315
Intermediate Similarity	0.7315	NPC95783
Intermediate Similarity	0.7313	NPC23294
Intermediate Similarity	0.7311	NPC22481
Intermediate Similarity	0.7311	NPC220852
Intermediate Similarity	0.7309	NPC223427
Intermediate Similarity	0.7309	NPC317701
Intermediate Similarity	0.7309	NPC475746
Intermediate Similarity	0.7303	NPC37152
Intermediate Similarity	0.7302	NPC46580
Intermediate Similarity	0.73	NPC474701
Intermediate Similarity	0.73	NPC260434
Intermediate Similarity	0.7297	NPC300183
Intermediate Similarity	0.7296	NPC478141
Intermediate Similarity	0.7296	NPC216612
Intermediate Similarity	0.7294	NPC307963
Intermediate Similarity	0.7293	NPC146976
Intermediate Similarity	0.7292	NPC6786
Intermediate Similarity	0.7289	NPC283117
Intermediate Similarity	0.7289	NPC193238
Intermediate Similarity	0.7288	NPC194740
Intermediate Similarity	0.7284	NPC15406
Intermediate Similarity	0.7281	NPC471193
Intermediate Similarity	0.7281	NPC6865
Intermediate Similarity	0.7281	NPC471194
Intermediate Similarity	0.7281	NPC153980
Intermediate Similarity	0.728	NPC39370
Intermediate Similarity	0.7277	NPC327592
Intermediate Similarity	0.7277	NPC470500
Intermediate Similarity	0.7276	NPC478012
Intermediate Similarity	0.7276	NPC478011
Intermediate Similarity	0.7269	NPC32771
Intermediate Similarity	0.7269	NPC473186
Intermediate Similarity	0.7269	NPC303951

Drug Structure

NPD5040 OpenBabel08211706322D 30 33 0 0 0 0 0 0 0 0999 V2000 -1.6693 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 4.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 4.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1722 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 3.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 2.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 1.4461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 3.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 4.4534 0.0000 N 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 3.3371 1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 3.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 4.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 2.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003990
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	177329
ChEBI
CAS Number

Drug Properties

Molecular Weight	376.19
ALogP	-0.0966
MLogP	3.22
XLogP	1.948
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	70.39
RO5 Violation	0