NPASS drugs

Drug Information

Drug ID:	NPD5754
Drug Name:	Ro-46-5934
Molecular Formula:	C23H34N2O2
Canonical SMILES:	CN(C(=O)Oc1cccc2c1CC[C@H]1[C@@H]2CCN1CCC1CCCCC1)C
Standard InCHI:	InChI=1S/C23H34N2O2/c1-24(2)23(26)27-22-10-6-9-18-19-14-16-25(21(19)12-11-20(18)22)15-13-17-7-4-3-5-8-17/h6,9-10,17,19,21H,3-5,7-8,11-16H2,1-2H3/t19-,21+/m1/s1
Standard InCHIKey:	GXMHAHSLRYIDHI-CTNGQTDRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5754

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	187
0.1-0.2	1115
0.2-0.3	3379
0.3-0.4	8986
0.4-0.5	4620
0.5-0.6	10587
0.6-0.7	1777
0.7-0.8	238
0.8-0.85	1
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	0.8112	NPC325568
Intermediate Similarity	0.7973	NPC470925
Intermediate Similarity	0.784	NPC241055
Intermediate Similarity	0.7806	NPC326316
Intermediate Similarity	0.7806	NPC81733
Intermediate Similarity	0.7799	NPC477559
Intermediate Similarity	0.7799	NPC266753
Intermediate Similarity	0.7799	NPC232924
Intermediate Similarity	0.7799	NPC306902
Intermediate Similarity	0.7799	NPC160298
Intermediate Similarity	0.7764	NPC168409
Intermediate Similarity	0.7654	NPC225774
Intermediate Similarity	0.7647	NPC145304
Intermediate Similarity	0.7635	NPC11147
Intermediate Similarity	0.761	NPC180756
Intermediate Similarity	0.761	NPC323443
Intermediate Similarity	0.7607	NPC24264
Intermediate Similarity	0.7607	NPC219341
Intermediate Similarity	0.7607	NPC476432
Intermediate Similarity	0.7564	NPC219162
Intermediate Similarity	0.7562	NPC476572
Intermediate Similarity	0.7561	NPC247389
Intermediate Similarity	0.7561	NPC298979
Intermediate Similarity	0.7551	NPC118419
Intermediate Similarity	0.755	NPC314682
Intermediate Similarity	0.7547	NPC325871
Intermediate Similarity	0.7547	NPC99659
Intermediate Similarity	0.7546	NPC167546
Intermediate Similarity	0.7546	NPC302527
Intermediate Similarity	0.7546	NPC16805
Intermediate Similarity	0.75	NPC475959
Intermediate Similarity	0.75	NPC7467
Intermediate Similarity	0.75	NPC213206
Intermediate Similarity	0.75	NPC474915
Intermediate Similarity	0.75	NPC188163
Intermediate Similarity	0.75	NPC170503
Intermediate Similarity	0.75	NPC126519
Intermediate Similarity	0.75	NPC86144
Intermediate Similarity	0.75	NPC304659
Intermediate Similarity	0.75	NPC203784
Intermediate Similarity	0.75	NPC146288
Intermediate Similarity	0.75	NPC328750
Intermediate Similarity	0.7469	NPC27410
Intermediate Similarity	0.7469	NPC166014
Intermediate Similarity	0.7455	NPC210918
Intermediate Similarity	0.7452	NPC211296
Intermediate Similarity	0.7438	NPC216459
Intermediate Similarity	0.7438	NPC41178
Intermediate Similarity	0.7438	NPC138487
Intermediate Similarity	0.7438	NPC244112
Intermediate Similarity	0.7438	NPC123323
Intermediate Similarity	0.7436	NPC16107
Intermediate Similarity	0.7436	NPC106295
Intermediate Similarity	0.7436	NPC253883
Intermediate Similarity	0.7436	NPC51957
Intermediate Similarity	0.7436	NPC476144
Intermediate Similarity	0.7436	NPC95075
Intermediate Similarity	0.7436	NPC90844
Intermediate Similarity	0.7436	NPC210437
Intermediate Similarity	0.7427	NPC116284
Intermediate Similarity	0.7412	NPC220961
Intermediate Similarity	0.7391	NPC476443
Intermediate Similarity	0.7391	NPC133817
Intermediate Similarity	0.7389	NPC130941
Intermediate Similarity	0.7378	NPC1229
Intermediate Similarity	0.7378	NPC189470
Intermediate Similarity	0.7362	NPC475780
Intermediate Similarity	0.7358	NPC85747
Intermediate Similarity	0.7358	NPC8337
Intermediate Similarity	0.7356	NPC237579
Intermediate Similarity	0.7351	NPC42793
Intermediate Similarity	0.7351	NPC167944
Intermediate Similarity	0.7351	NPC231884
Intermediate Similarity	0.7347	NPC283079
Intermediate Similarity	0.7333	NPC180306
Intermediate Similarity	0.7325	NPC476151
Intermediate Similarity	0.7324	NPC321133
Intermediate Similarity	0.7321	NPC149090
Intermediate Similarity	0.7321	NPC19520
Intermediate Similarity	0.7312	NPC470924
Intermediate Similarity	0.7308	NPC185838
Intermediate Similarity	0.7303	NPC193528
Intermediate Similarity	0.7297	NPC126859
Intermediate Similarity	0.7297	NPC259665
Intermediate Similarity	0.7297	NPC89769
Intermediate Similarity	0.729	NPC128019
Intermediate Similarity	0.729	NPC136860
Intermediate Similarity	0.729	NPC476567
Intermediate Similarity	0.7289	NPC124657
Intermediate Similarity	0.7284	NPC31311
Intermediate Similarity	0.7284	NPC234392
Intermediate Similarity	0.7279	NPC268763
Intermediate Similarity	0.7279	NPC66177
Intermediate Similarity	0.7279	NPC8305
Intermediate Similarity	0.7273	NPC324144
Intermediate Similarity	0.7267	NPC115906
Intermediate Similarity	0.7262	NPC6152
Intermediate Similarity	0.7256	NPC4304
Intermediate Similarity	0.7251	NPC114364
Intermediate Similarity	0.7251	NPC118633
Intermediate Similarity	0.7251	NPC320223
Intermediate Similarity	0.7251	NPC294790
Intermediate Similarity	0.7251	NPC148693
Intermediate Similarity	0.7246	NPC57812
Intermediate Similarity	0.7246	NPC117188
Intermediate Similarity	0.7246	NPC474324
Intermediate Similarity	0.7246	NPC205421
Intermediate Similarity	0.7246	NPC158376
Intermediate Similarity	0.7246	NPC145832
Intermediate Similarity	0.7246	NPC306555
Intermediate Similarity	0.7246	NPC81218
Intermediate Similarity	0.7246	NPC474931
Intermediate Similarity	0.7246	NPC12053
Intermediate Similarity	0.7235	NPC128560
Intermediate Similarity	0.7235	NPC229166
Intermediate Similarity	0.7235	NPC199465
Intermediate Similarity	0.7233	NPC92541
Intermediate Similarity	0.7233	NPC103379
Intermediate Similarity	0.7233	NPC477565
Intermediate Similarity	0.723	NPC124802
Intermediate Similarity	0.7229	NPC96603
Intermediate Similarity	0.7229	NPC196447
Intermediate Similarity	0.7229	NPC13504
Intermediate Similarity	0.7229	NPC306843
Intermediate Similarity	0.7229	NPC477563
Intermediate Similarity	0.7229	NPC255607
Intermediate Similarity	0.7229	NPC253043
Intermediate Similarity	0.7229	NPC212794
Intermediate Similarity	0.7229	NPC136508
Intermediate Similarity	0.7229	NPC3375
Intermediate Similarity	0.7229	NPC78222
Intermediate Similarity	0.7222	NPC78733
Intermediate Similarity	0.7222	NPC76079
Intermediate Similarity	0.7216	NPC82763
Intermediate Similarity	0.7215	NPC191376
Intermediate Similarity	0.7215	NPC179825
Intermediate Similarity	0.7215	NPC321505
Intermediate Similarity	0.7209	NPC126284
Intermediate Similarity	0.7205	NPC26601
Intermediate Similarity	0.7205	NPC233029
Intermediate Similarity	0.7205	NPC210148
Intermediate Similarity	0.7202	NPC475845
Intermediate Similarity	0.72	NPC474200
Intermediate Similarity	0.7197	NPC130926
Intermediate Similarity	0.7195	NPC118804
Intermediate Similarity	0.7195	NPC221864
Intermediate Similarity	0.7186	NPC35627
Intermediate Similarity	0.7186	NPC476573
Intermediate Similarity	0.7186	NPC81247
Intermediate Similarity	0.7178	NPC29647
Intermediate Similarity	0.7178	NPC247639
Intermediate Similarity	0.7178	NPC25084
Intermediate Similarity	0.717	NPC135538
Intermediate Similarity	0.717	NPC147390
Intermediate Similarity	0.717	NPC428
Intermediate Similarity	0.717	NPC476571
Intermediate Similarity	0.717	NPC24233
Intermediate Similarity	0.717	NPC246587
Intermediate Similarity	0.716	NPC152212
Intermediate Similarity	0.716	NPC474708
Intermediate Similarity	0.7152	NPC271388
Intermediate Similarity	0.7152	NPC249274
Intermediate Similarity	0.7152	NPC235143
Intermediate Similarity	0.7152	NPC230956
Intermediate Similarity	0.7152	NPC205167
Intermediate Similarity	0.7152	NPC205255
Intermediate Similarity	0.7152	NPC119649
Intermediate Similarity	0.7143	NPC21425
Intermediate Similarity	0.7143	NPC210086
Intermediate Similarity	0.7134	NPC79328
Intermediate Similarity	0.7126	NPC232514
Intermediate Similarity	0.7126	NPC248642
Intermediate Similarity	0.7126	NPC238530
Intermediate Similarity	0.7126	NPC276944
Intermediate Similarity	0.7117	NPC249797
Intermediate Similarity	0.7117	NPC469817
Intermediate Similarity	0.7117	NPC5238
Intermediate Similarity	0.7117	NPC204828
Intermediate Similarity	0.7117	NPC189266
Intermediate Similarity	0.7117	NPC276588
Intermediate Similarity	0.7117	NPC184026
Intermediate Similarity	0.7117	NPC54379
Intermediate Similarity	0.7117	NPC295691
Intermediate Similarity	0.7117	NPC110416
Intermediate Similarity	0.7117	NPC80129
Intermediate Similarity	0.7117	NPC2413
Intermediate Similarity	0.7117	NPC278799
Intermediate Similarity	0.7117	NPC93593
Intermediate Similarity	0.7117	NPC172765
Intermediate Similarity	0.7117	NPC127674
Intermediate Similarity	0.7117	NPC39701
Intermediate Similarity	0.7117	NPC207757
Intermediate Similarity	0.7117	NPC193949
Intermediate Similarity	0.7117	NPC187022
Intermediate Similarity	0.711	NPC267408
Intermediate Similarity	0.711	NPC99179
Intermediate Similarity	0.7108	NPC80759
Intermediate Similarity	0.7108	NPC79402
Intermediate Similarity	0.7107	NPC144863
Intermediate Similarity	0.7099	NPC148898

Drug Structure

NPD5754 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 5.0733 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 0.8316 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 -2.5743 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 1.6691 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 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 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 -0.9781 0.2079 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 -2.2653 1.3669 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 1.6092 0.1691 0.0000 C 0 0 2 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 0.7431 0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3412 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 3.1691 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 4.2072 4.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 22 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 16 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 14 1 1 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 12 1 1 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010295
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	370.26
ALogP	-1.66
MLogP	3.55
XLogP	5.945
HDA	3
HBD	0
Rotatable Bonds	8
TPSA	32.78
RO5 Violation	1