NPASS drugs

Drug Information

Drug ID:	NPD7194
Drug Name:	DPI-201-106
Molecular Formula:	C29H30N4O2
Canonical SMILES:	N#Cc1[nH]c2c(c1)c(OCC(CN1CCN(CC1)C(c1ccccc1)c1ccccc1)O)ccc2
Standard InCHI:	InChI=1S/C29H30N4O2/c30-19-24-18-26-27(31-24)12-7-13-28(26)35-21-25(34)20-32-14-16-33(17-15-32)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,25,29,31,34H,14-17,20-21H2
Standard InCHIKey:	BYBYHCOEAFHGJL-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7194

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	398
0.1-0.2	2409
0.2-0.3	10076
0.3-0.4	4901
0.4-0.5	9334
0.5-0.6	2360
0.6-0.7	1099
0.7-0.8	305
0.8-0.85	6
0.85-0.9	2
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	0.8592	NPC471080
High Similarity	0.8592	NPC469592
Intermediate Similarity	0.8429	NPC469594
Intermediate Similarity	0.8134	NPC469589
Intermediate Similarity	0.8086	NPC475910
Intermediate Similarity	0.8077	NPC476106
Intermediate Similarity	0.801	NPC329747
Intermediate Similarity	0.8	NPC72211
Intermediate Similarity	0.7991	NPC148183
Intermediate Similarity	0.7991	NPC170114
Intermediate Similarity	0.7991	NPC152768
Intermediate Similarity	0.799	NPC13880
Intermediate Similarity	0.7944	NPC470549
Intermediate Similarity	0.7943	NPC285558
Intermediate Similarity	0.7933	NPC475085
Intermediate Similarity	0.7933	NPC475112
Intermediate Similarity	0.7933	NPC291535
Intermediate Similarity	0.7902	NPC70259
Intermediate Similarity	0.7895	NPC162484
Intermediate Similarity	0.7885	NPC267423
Intermediate Similarity	0.788	NPC213530
Intermediate Similarity	0.788	NPC193267
Intermediate Similarity	0.7873	NPC473185
Intermediate Similarity	0.7873	NPC110151
Intermediate Similarity	0.7864	NPC70956
Intermediate Similarity	0.7864	NPC243834
Intermediate Similarity	0.7854	NPC43787
Intermediate Similarity	0.7854	NPC205934
Intermediate Similarity	0.7848	NPC475253
Intermediate Similarity	0.7844	NPC477533
Intermediate Similarity	0.784	NPC123976
Intermediate Similarity	0.784	NPC11464
Intermediate Similarity	0.784	NPC167860
Intermediate Similarity	0.7832	NPC184680
Intermediate Similarity	0.7832	NPC473183
Intermediate Similarity	0.782	NPC472111
Intermediate Similarity	0.781	NPC223427
Intermediate Similarity	0.7808	NPC477532
Intermediate Similarity	0.7797	NPC470784
Intermediate Similarity	0.7797	NPC470785
Intermediate Similarity	0.7773	NPC280272
Intermediate Similarity	0.7763	NPC132642
Intermediate Similarity	0.7761	NPC84478
Intermediate Similarity	0.7758	NPC314954
Intermediate Similarity	0.7751	NPC249040
Intermediate Similarity	0.7748	NPC227908
Intermediate Similarity	0.7743	NPC473184
Intermediate Similarity	0.7731	NPC478074
Intermediate Similarity	0.7727	NPC310118
Intermediate Similarity	0.7717	NPC473179
Intermediate Similarity	0.7714	NPC476044
Intermediate Similarity	0.7714	NPC232727
Intermediate Similarity	0.771	NPC201697
Intermediate Similarity	0.7685	NPC48353
Intermediate Similarity	0.7685	NPC94157
Intermediate Similarity	0.7682	NPC86078
Intermediate Similarity	0.7682	NPC128115
Intermediate Similarity	0.7681	NPC131017
Intermediate Similarity	0.7678	NPC135887
Intermediate Similarity	0.7678	NPC199277
Intermediate Similarity	0.7674	NPC5145
Intermediate Similarity	0.7671	NPC303658
Intermediate Similarity	0.7667	NPC329793
Intermediate Similarity	0.7655	NPC469554
Intermediate Similarity	0.7633	NPC279401
Intermediate Similarity	0.7633	NPC79293
Intermediate Similarity	0.7626	NPC305984
Intermediate Similarity	0.7626	NPC474409
Intermediate Similarity	0.7623	NPC21638
Intermediate Similarity	0.7617	NPC193777
Intermediate Similarity	0.7606	NPC470930
Intermediate Similarity	0.76	NPC252251
Intermediate Similarity	0.7583	NPC121772
Intermediate Similarity	0.7583	NPC19872
Intermediate Similarity	0.7581	NPC470931
Intermediate Similarity	0.758	NPC288349
Intermediate Similarity	0.7546	NPC209769
Intermediate Similarity	0.7544	NPC473182
Intermediate Similarity	0.7537	NPC176127
Intermediate Similarity	0.7533	NPC477531
Intermediate Similarity	0.7512	NPC471304
Intermediate Similarity	0.7511	NPC473041
Intermediate Similarity	0.75	NPC183407
Intermediate Similarity	0.75	NPC176538
Intermediate Similarity	0.75	NPC11017
Intermediate Similarity	0.7489	NPC209174
Intermediate Similarity	0.7488	NPC314394
Intermediate Similarity	0.7478	NPC295228
Intermediate Similarity	0.7476	NPC251090
Intermediate Similarity	0.7464	NPC307963
Intermediate Similarity	0.7453	NPC128823
Intermediate Similarity	0.7443	NPC26679
Intermediate Similarity	0.7443	NPC316981
Intermediate Similarity	0.7443	NPC264176
Intermediate Similarity	0.7442	NPC470500
Intermediate Similarity	0.7426	NPC283152
Intermediate Similarity	0.7424	NPC101543
Intermediate Similarity	0.7411	NPC60621
Intermediate Similarity	0.7409	NPC266931
Intermediate Similarity	0.7401	NPC470126
Intermediate Similarity	0.7397	NPC208284
Intermediate Similarity	0.7391	NPC473105
Intermediate Similarity	0.7387	NPC317430
Intermediate Similarity	0.7385	NPC26850
Intermediate Similarity	0.7385	NPC174672
Intermediate Similarity	0.7379	NPC94943
Intermediate Similarity	0.7368	NPC253580
Intermediate Similarity	0.7368	NPC92111
Intermediate Similarity	0.7368	NPC194740
Intermediate Similarity	0.7368	NPC471762
Intermediate Similarity	0.7366	NPC472099
Intermediate Similarity	0.7366	NPC472108
Intermediate Similarity	0.7366	NPC139291
Intermediate Similarity	0.7364	NPC189079
Intermediate Similarity	0.7364	NPC473180
Intermediate Similarity	0.7361	NPC475070
Intermediate Similarity	0.7359	NPC277351
Intermediate Similarity	0.7355	NPC284685
Intermediate Similarity	0.7354	NPC96321
Intermediate Similarity	0.735	NPC99891
Intermediate Similarity	0.7348	NPC475720
Intermediate Similarity	0.7348	NPC474192
Intermediate Similarity	0.7336	NPC315957
Intermediate Similarity	0.7333	NPC198503
Intermediate Similarity	0.7331	NPC81939
Intermediate Similarity	0.733	NPC190007
Intermediate Similarity	0.7322	NPC133609
Intermediate Similarity	0.7321	NPC76748
Intermediate Similarity	0.7316	NPC180504
Intermediate Similarity	0.7315	NPC476138
Intermediate Similarity	0.7315	NPC245816
Intermediate Similarity	0.7306	NPC185782
Intermediate Similarity	0.7306	NPC476116
Intermediate Similarity	0.7304	NPC72980
Intermediate Similarity	0.73	NPC475666
Intermediate Similarity	0.7299	NPC106937
Intermediate Similarity	0.7293	NPC476997
Intermediate Similarity	0.7293	NPC66777
Intermediate Similarity	0.7291	NPC237901
Intermediate Similarity	0.7291	NPC195788
Intermediate Similarity	0.729	NPC18487
Intermediate Similarity	0.7282	NPC212535
Intermediate Similarity	0.7277	NPC477066
Intermediate Similarity	0.7273	NPC242928
Intermediate Similarity	0.7273	NPC199667
Intermediate Similarity	0.7273	NPC296527
Intermediate Similarity	0.7265	NPC8022
Intermediate Similarity	0.7265	NPC470799
Intermediate Similarity	0.7265	NPC474183
Intermediate Similarity	0.7261	NPC476998
Intermediate Similarity	0.7261	NPC476996
Intermediate Similarity	0.7253	NPC473187
Intermediate Similarity	0.7252	NPC476287
Intermediate Similarity	0.7246	NPC478081
Intermediate Similarity	0.7234	NPC477861
Intermediate Similarity	0.7233	NPC118776
Intermediate Similarity	0.7231	NPC26872
Intermediate Similarity	0.7231	NPC478080
Intermediate Similarity	0.723	NPC242209
Intermediate Similarity	0.7227	NPC473181
Intermediate Similarity	0.7225	NPC162748
Intermediate Similarity	0.7225	NPC46580
Intermediate Similarity	0.7217	NPC476994
Intermediate Similarity	0.7212	NPC150239
Intermediate Similarity	0.7211	NPC471303
Intermediate Similarity	0.7207	NPC112206
Intermediate Similarity	0.7207	NPC472098
Intermediate Similarity	0.7207	NPC203168
Intermediate Similarity	0.7207	NPC202605
Intermediate Similarity	0.7206	NPC88923
Intermediate Similarity	0.7206	NPC288943
Intermediate Similarity	0.7206	NPC100734
Intermediate Similarity	0.7206	NPC315634
Intermediate Similarity	0.7205	NPC202503
Intermediate Similarity	0.7202	NPC329708
Intermediate Similarity	0.7202	NPC476581
Intermediate Similarity	0.7202	NPC47059
Intermediate Similarity	0.7202	NPC165349
Intermediate Similarity	0.7202	NPC36229
Intermediate Similarity	0.7202	NPC16452
Intermediate Similarity	0.7202	NPC264166
Intermediate Similarity	0.7202	NPC274291
Intermediate Similarity	0.7202	NPC118832
Intermediate Similarity	0.7196	NPC153042
Intermediate Similarity	0.7196	NPC267928
Intermediate Similarity	0.7195	NPC219664
Intermediate Similarity	0.7192	NPC472123
Intermediate Similarity	0.7191	NPC131486
Intermediate Similarity	0.719	NPC110741
Intermediate Similarity	0.7189	NPC295898
Intermediate Similarity	0.7188	NPC330009
Intermediate Similarity	0.7186	NPC177404
Intermediate Similarity	0.7177	NPC204385
Intermediate Similarity	0.7176	NPC260909
Intermediate Similarity	0.7174	NPC157931
Intermediate Similarity	0.7173	NPC473540
Intermediate Similarity	0.7173	NPC477067
Intermediate Similarity	0.7173	NPC478082
Intermediate Similarity	0.7172	NPC258048
Intermediate Similarity	0.717	NPC324149

Drug Structure

NPD7194 OpenBabel08211711362D 37 41 0 0 1 0 0 0 0 0999 V2000 8.5374 -5.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1354 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -5.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4034 -5.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1354 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2694 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4034 -4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2694 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4034 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 -3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4034 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 0.1691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -2.6456 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 5.9393 -1.3309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -2.3309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 0.1691 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 22 2 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 33 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 19 30 3 0 0 0 0 20 25 1 0 0 0 0 20 32 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 29 1 0 0 0 0 23 29 1 0 0 0 0 24 31 1 0 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 28 35 1 0 0 0 0 29 33 1 0 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002398
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	466.24
ALogP	-1.0049
MLogP	3.99
XLogP	6.208
HDA	5
HBD	2
Rotatable Bonds	9
TPSA	75.52
RO5 Violation	1