NPASS drugs

Drug Information

Drug ID:	NPD3692
Drug Name:	ebalzotan
Molecular Formula:	C19H30N2O2
Canonical SMILES:	CCCN([C@H]1COc2c(C1)c(ccc2)C(=NC(C)C)O)C(C)C
Standard InCHI:	InChI=1S/C19H30N2O2/c1-6-10-21(14(4)5)15-11-17-16(19(22)20-13(2)3)8-7-9-18(17)23-12-15/h7-9,13-15H,6,10-12H2,1-5H3,(H,20,22)/t15-/m1/s1
Standard InCHIKey:	UEAKCKJAKUFIQP-OAHLLOKOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3692

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	136
0.1-0.2	968
0.2-0.3	3656
0.3-0.4	8969
0.4-0.5	3696
0.5-0.6	10225
0.6-0.7	2888
0.7-0.8	352
0.8-0.85	0
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	0.7852	NPC212850
Intermediate Similarity	0.7852	NPC83289
Intermediate Similarity	0.7852	NPC189724
Intermediate Similarity	0.7733	NPC477838
Intermediate Similarity	0.7733	NPC477837
Intermediate Similarity	0.7727	NPC476151
Intermediate Similarity	0.7718	NPC231163
Intermediate Similarity	0.7718	NPC318591
Intermediate Similarity	0.7712	NPC185838
Intermediate Similarity	0.7698	NPC43275
Intermediate Similarity	0.7662	NPC245974
Intermediate Similarity	0.7647	NPC247298
Intermediate Similarity	0.7643	NPC263835
Intermediate Similarity	0.7643	NPC160120
Intermediate Similarity	0.7643	NPC289330
Intermediate Similarity	0.7643	NPC53596
Intermediate Similarity	0.7643	NPC17388
Intermediate Similarity	0.7643	NPC471308
Intermediate Similarity	0.7628	NPC477565
Intermediate Similarity	0.7628	NPC103379
Intermediate Similarity	0.7619	NPC274732
Intermediate Similarity	0.7613	NPC321505
Intermediate Similarity	0.7613	NPC179825
Intermediate Similarity	0.7613	NPC191376
Intermediate Similarity	0.7606	NPC471314
Intermediate Similarity	0.7606	NPC471315
Intermediate Similarity	0.7569	NPC29477
Intermediate Similarity	0.7564	NPC476571
Intermediate Similarity	0.7564	NPC147390
Intermediate Similarity	0.7564	NPC24233
Intermediate Similarity	0.7564	NPC428
Intermediate Similarity	0.7564	NPC246587
Intermediate Similarity	0.7564	NPC135538
Intermediate Similarity	0.7561	NPC124657
Intermediate Similarity	0.7551	NPC476570
Intermediate Similarity	0.7532	NPC476568
Intermediate Similarity	0.75	NPC184026
Intermediate Similarity	0.75	NPC207757
Intermediate Similarity	0.75	NPC115144
Intermediate Similarity	0.75	NPC2413
Intermediate Similarity	0.75	NPC276588
Intermediate Similarity	0.75	NPC39701
Intermediate Similarity	0.75	NPC54379
Intermediate Similarity	0.75	NPC193949
Intermediate Similarity	0.75	NPC314682
Intermediate Similarity	0.75	NPC278799
Intermediate Similarity	0.75	NPC5238
Intermediate Similarity	0.75	NPC469817
Intermediate Similarity	0.75	NPC277857
Intermediate Similarity	0.75	NPC127674
Intermediate Similarity	0.75	NPC189266
Intermediate Similarity	0.75	NPC249797
Intermediate Similarity	0.75	NPC110416
Intermediate Similarity	0.75	NPC295691
Intermediate Similarity	0.75	NPC172765
Intermediate Similarity	0.75	NPC204828
Intermediate Similarity	0.75	NPC471953
Intermediate Similarity	0.747	NPC66573
Intermediate Similarity	0.7469	NPC59028
Intermediate Similarity	0.7469	NPC92191
Intermediate Similarity	0.7468	NPC274026
Intermediate Similarity	0.7453	NPC323443
Intermediate Similarity	0.7453	NPC180756
Intermediate Similarity	0.7451	NPC188163
Intermediate Similarity	0.7451	NPC213206
Intermediate Similarity	0.7451	NPC328750
Intermediate Similarity	0.7451	NPC474915
Intermediate Similarity	0.7439	NPC218614
Intermediate Similarity	0.7431	NPC211218
Intermediate Similarity	0.7417	NPC131204
Intermediate Similarity	0.7417	NPC301050
Intermediate Similarity	0.741	NPC252960
Intermediate Similarity	0.7407	NPC315707
Intermediate Similarity	0.7407	NPC40389
Intermediate Similarity	0.7407	NPC148014
Intermediate Similarity	0.7407	NPC78359
Intermediate Similarity	0.7407	NPC65490
Intermediate Similarity	0.7405	NPC60538
Intermediate Similarity	0.7405	NPC207824
Intermediate Similarity	0.7397	NPC301713
Intermediate Similarity	0.7394	NPC321133
Intermediate Similarity	0.7389	NPC51957
Intermediate Similarity	0.7389	NPC16107
Intermediate Similarity	0.7389	NPC210437
Intermediate Similarity	0.7389	NPC476144
Intermediate Similarity	0.7389	NPC106295
Intermediate Similarity	0.7383	NPC97870
Intermediate Similarity	0.7383	NPC247018
Intermediate Similarity	0.7383	NPC307123
Intermediate Similarity	0.7379	NPC95733
Intermediate Similarity	0.7379	NPC62101
Intermediate Similarity	0.7375	NPC133011
Intermediate Similarity	0.7375	NPC82285
Intermediate Similarity	0.7365	NPC160193
Intermediate Similarity	0.7365	NPC83198
Intermediate Similarity	0.7365	NPC204908
Intermediate Similarity	0.7362	NPC216816
Intermediate Similarity	0.7358	NPC192768
Intermediate Similarity	0.7358	NPC97221
Intermediate Similarity	0.7358	NPC151895
Intermediate Similarity	0.7358	NPC220858
Intermediate Similarity	0.7358	NPC88249
Intermediate Similarity	0.7353	NPC283999
Intermediate Similarity	0.7349	NPC256012
Intermediate Similarity	0.7349	NPC240841
Intermediate Similarity	0.7349	NPC250846
Intermediate Similarity	0.7349	NPC42549
Intermediate Similarity	0.7349	NPC268503
Intermediate Similarity	0.7349	NPC317272
Intermediate Similarity	0.7347	NPC153990
Intermediate Similarity	0.7346	NPC29647
Intermediate Similarity	0.7346	NPC147091
Intermediate Similarity	0.7345	NPC85381
Intermediate Similarity	0.7342	NPC7467
Intermediate Similarity	0.7337	NPC190783
Intermediate Similarity	0.7337	NPC2314
Intermediate Similarity	0.7337	NPC232386
Intermediate Similarity	0.7337	NPC152680
Intermediate Similarity	0.7333	NPC1229
Intermediate Similarity	0.733	NPC41122
Intermediate Similarity	0.733	NPC318805
Intermediate Similarity	0.7329	NPC475557
Intermediate Similarity	0.7329	NPC477564
Intermediate Similarity	0.7329	NPC2295
Intermediate Similarity	0.7329	NPC141739
Intermediate Similarity	0.7329	NPC136112
Intermediate Similarity	0.7317	NPC27410
Intermediate Similarity	0.7317	NPC18402
Intermediate Similarity	0.7317	NPC166014
Intermediate Similarity	0.7312	NPC76213
Intermediate Similarity	0.7312	NPC277669
Intermediate Similarity	0.7308	NPC294249
Intermediate Similarity	0.7301	NPC129603
Intermediate Similarity	0.7301	NPC206736
Intermediate Similarity	0.7301	NPC195766
Intermediate Similarity	0.7283	NPC476202
Intermediate Similarity	0.7273	NPC79402
Intermediate Similarity	0.7273	NPC80759
Intermediate Similarity	0.7273	NPC254700
Intermediate Similarity	0.7267	NPC93882
Intermediate Similarity	0.7267	NPC130595
Intermediate Similarity	0.7267	NPC214869
Intermediate Similarity	0.7267	NPC470392
Intermediate Similarity	0.7263	NPC234318
Intermediate Similarity	0.7261	NPC130926
Intermediate Similarity	0.7256	NPC221864
Intermediate Similarity	0.7255	NPC253429
Intermediate Similarity	0.7254	NPC5932
Intermediate Similarity	0.7244	NPC128019
Intermediate Similarity	0.7244	NPC136860
Intermediate Similarity	0.7244	NPC476567
Intermediate Similarity	0.7239	NPC247639
Intermediate Similarity	0.7239	NPC25084
Intermediate Similarity	0.7239	NPC133817
Intermediate Similarity	0.7239	NPC476443
Intermediate Similarity	0.7235	NPC228040
Intermediate Similarity	0.723	NPC251571
Intermediate Similarity	0.723	NPC477839
Intermediate Similarity	0.7229	NPC233650
Intermediate Similarity	0.7226	NPC470925
Intermediate Similarity	0.7225	NPC195538
Intermediate Similarity	0.7219	NPC325568
Intermediate Similarity	0.7219	NPC6854
Intermediate Similarity	0.7219	NPC285078
Intermediate Similarity	0.7219	NPC474953
Intermediate Similarity	0.7219	NPC164608
Intermediate Similarity	0.7219	NPC313737
Intermediate Similarity	0.7215	NPC473934
Intermediate Similarity	0.7212	NPC235143
Intermediate Similarity	0.7212	NPC271388
Intermediate Similarity	0.7212	NPC230956
Intermediate Similarity	0.7212	NPC205255
Intermediate Similarity	0.7212	NPC4304
Intermediate Similarity	0.7212	NPC119649
Intermediate Similarity	0.7208	NPC299583
Intermediate Similarity	0.7205	NPC326316
Intermediate Similarity	0.7205	NPC81733
Intermediate Similarity	0.7203	NPC256369
Intermediate Similarity	0.7202	NPC306555
Intermediate Similarity	0.7202	NPC117188
Intermediate Similarity	0.7202	NPC205421
Intermediate Similarity	0.7202	NPC145832
Intermediate Similarity	0.7202	NPC81218
Intermediate Similarity	0.7202	NPC158376
Intermediate Similarity	0.7202	NPC474931
Intermediate Similarity	0.7202	NPC12053
Intermediate Similarity	0.72	NPC114102
Intermediate Similarity	0.72	NPC249996
Intermediate Similarity	0.7195	NPC79328
Intermediate Similarity	0.7186	NPC232514
Intermediate Similarity	0.7186	NPC134858
Intermediate Similarity	0.7186	NPC276944
Intermediate Similarity	0.7186	NPC238530
Intermediate Similarity	0.7181	NPC155838
Intermediate Similarity	0.7176	NPC225597
Intermediate Similarity	0.7176	NPC477640
Intermediate Similarity	0.7176	NPC470739
Intermediate Similarity	0.7172	NPC211992
Intermediate Similarity	0.7171	NPC218530
Intermediate Similarity	0.7168	NPC99179

Drug Structure

NPD3692 OpenBabel08211703112D 24 25 0 0 1 0 0 0 0 0999 V2000 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 9 18 2 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 1 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 3 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014567
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.23
ALogP	-0.4317
MLogP	3.11
XLogP	4.137
HDA	3
HBD	1
Rotatable Bonds	12
TPSA	45.06
RO5 Violation	0