NPASS drugs

Drug Information

Drug ID:	NPD4777
Drug Name:	istaroxime
Molecular Formula:	C21H32N2O3
Canonical SMILES:	NCCO/N=C/1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Standard InCHI:	InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1
Standard InCHIKey:	MPYLDWFDPHRTEG-PAAYLBSLSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4777

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	53
0.1-0.2	2361
0.2-0.3	15816
0.3-0.4	8064
0.4-0.5	3863
0.5-0.6	667
0.6-0.7	65
0.7-0.8	1
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	0.7692	NPC110615
Remote Similarity	0.6986	NPC143597
Remote Similarity	0.6986	NPC151464
Remote Similarity	0.6944	NPC53245
Remote Similarity	0.6944	NPC288296
Remote Similarity	0.6849	NPC184819
Remote Similarity	0.6556	NPC21667
Remote Similarity	0.6533	NPC474105
Remote Similarity	0.6495	NPC174117
Remote Similarity	0.6489	NPC135005
Remote Similarity	0.6316	NPC249312
Remote Similarity	0.6237	NPC34811
Remote Similarity	0.6235	NPC320549
Remote Similarity	0.6235	NPC58057
Remote Similarity	0.6235	NPC156277
Remote Similarity	0.6235	NPC151018
Remote Similarity	0.6196	NPC323180
Remote Similarity	0.619	NPC6120
Remote Similarity	0.619	NPC321732
Remote Similarity	0.619	NPC324607
Remote Similarity	0.619	NPC327728
Remote Similarity	0.619	NPC213178
Remote Similarity	0.619	NPC131892
Remote Similarity	0.6184	NPC307063
Remote Similarity	0.6163	NPC232112
Remote Similarity	0.6163	NPC310766
Remote Similarity	0.6163	NPC474123
Remote Similarity	0.6154	NPC127798
Remote Similarity	0.6136	NPC25110
Remote Similarity	0.6129	NPC175419
Remote Similarity	0.6122	NPC476752
Remote Similarity	0.6122	NPC476753
Remote Similarity	0.6095	NPC230677
Remote Similarity	0.6092	NPC254340
Remote Similarity	0.6092	NPC159497
Remote Similarity	0.6092	NPC472854
Remote Similarity	0.6082	NPC312637
Remote Similarity	0.6071	NPC473225
Remote Similarity	0.6061	NPC476754
Remote Similarity	0.6047	NPC89310
Remote Similarity	0.6047	NPC473267
Remote Similarity	0.6047	NPC126642
Remote Similarity	0.6024	NPC107704
Remote Similarity	0.6024	NPC43300
Remote Similarity	0.6024	NPC39462
Remote Similarity	0.6024	NPC96812
Remote Similarity	0.6024	NPC189917
Remote Similarity	0.6024	NPC168824
Remote Similarity	0.6023	NPC97534
Remote Similarity	0.6023	NPC174964
Remote Similarity	0.6023	NPC273366
Remote Similarity	0.6023	NPC195155
Remote Similarity	0.6023	NPC125767
Remote Similarity	0.6023	NPC21220
Remote Similarity	0.6	NPC469941
Remote Similarity	0.6	NPC252032
Remote Similarity	0.6	NPC323958
Remote Similarity	0.6	NPC171698
Remote Similarity	0.6	NPC270957
Remote Similarity	0.6	NPC245223
Remote Similarity	0.6	NPC321340
Remote Similarity	0.6	NPC119633
Remote Similarity	0.6	NPC319671
Remote Similarity	0.6	NPC477857
Remote Similarity	0.6	NPC474962
Remote Similarity	0.6	NPC476734
Remote Similarity	0.598	NPC140685
Remote Similarity	0.5978	NPC192456
Remote Similarity	0.5976	NPC53276
Remote Similarity	0.5955	NPC472487
Remote Similarity	0.5955	NPC5767
Remote Similarity	0.5955	NPC472486
Remote Similarity	0.5955	NPC475742
Remote Similarity	0.593	NPC108131
Remote Similarity	0.593	NPC476731
Remote Similarity	0.593	NPC477929
Remote Similarity	0.593	NPC40574
Remote Similarity	0.5926	NPC473994
Remote Similarity	0.5909	NPC280026
Remote Similarity	0.5909	NPC133922
Remote Similarity	0.5909	NPC167702
Remote Similarity	0.5905	NPC98765
Remote Similarity	0.5904	NPC469970
Remote Similarity	0.5895	NPC182106
Remote Similarity	0.5895	NPC311769
Remote Similarity	0.5889	NPC264602
Remote Similarity	0.5889	NPC221420
Remote Similarity	0.5889	NPC477918
Remote Similarity	0.5889	NPC23884
Remote Similarity	0.5889	NPC475031
Remote Similarity	0.5888	NPC244982
Remote Similarity	0.5888	NPC476756
Remote Similarity	0.5882	NPC260319
Remote Similarity	0.5882	NPC180777
Remote Similarity	0.5882	NPC474954
Remote Similarity	0.5882	NPC103647
Remote Similarity	0.5882	NPC2568
Remote Similarity	0.5867	NPC274182
Remote Similarity	0.5862	NPC197701
Remote Similarity	0.5862	NPC469940
Remote Similarity	0.5859	NPC476064
Remote Similarity	0.5843	NPC24014
Remote Similarity	0.5843	NPC212733
Remote Similarity	0.5843	NPC159789
Remote Similarity	0.5843	NPC27349
Remote Similarity	0.5843	NPC472311
Remote Similarity	0.5833	NPC42060
Remote Similarity	0.5825	NPC220111
Remote Similarity	0.5824	NPC478128
Remote Similarity	0.5824	NPC185465
Remote Similarity	0.5818	NPC246399
Remote Similarity	0.5818	NPC34977
Remote Similarity	0.5814	NPC64466
Remote Similarity	0.578	NPC175585
Remote Similarity	0.5778	NPC471046
Remote Similarity	0.5778	NPC4209
Remote Similarity	0.5769	NPC239768
Remote Similarity	0.5769	NPC128698
Remote Similarity	0.5766	NPC124358
Remote Similarity	0.5761	NPC320144
Remote Similarity	0.5761	NPC245029
Remote Similarity	0.5761	NPC52951
Remote Similarity	0.5761	NPC201459
Remote Similarity	0.5761	NPC31302
Remote Similarity	0.5758	NPC477288
Remote Similarity	0.5758	NPC474964
Remote Similarity	0.5747	NPC214770
Remote Similarity	0.5747	NPC477850
Remote Similarity	0.5747	NPC120167
Remote Similarity	0.5747	NPC477856
Remote Similarity	0.5747	NPC473442
Remote Similarity	0.573	NPC477930
Remote Similarity	0.5728	NPC184033
Remote Similarity	0.5714	NPC259252
Remote Similarity	0.5714	NPC317913
Remote Similarity	0.5714	NPC143133
Remote Similarity	0.5714	NPC477919
Remote Similarity	0.5714	NPC207010
Remote Similarity	0.5714	NPC298168
Remote Similarity	0.5714	NPC180199
Remote Similarity	0.5714	NPC470557
Remote Similarity	0.5699	NPC474509
Remote Similarity	0.5699	NPC472853
Remote Similarity	0.5699	NPC470609
Remote Similarity	0.5698	NPC271640
Remote Similarity	0.5698	NPC20610
Remote Similarity	0.5682	NPC290058
Remote Similarity	0.5682	NPC305501
Remote Similarity	0.5667	NPC255650
Remote Similarity	0.5667	NPC477934
Remote Similarity	0.5667	NPC72444
Remote Similarity	0.566	NPC152718
Remote Similarity	0.566	NPC470592
Remote Similarity	0.566	NPC58200
Remote Similarity	0.5652	NPC82635
Remote Similarity	0.5652	NPC324700
Remote Similarity	0.5652	NPC329117
Remote Similarity	0.5652	NPC199965
Remote Similarity	0.5652	NPC476732
Remote Similarity	0.5652	NPC224802
Remote Similarity	0.5652	NPC34046
Remote Similarity	0.5652	NPC171426
Remote Similarity	0.5652	NPC63020
Remote Similarity	0.5652	NPC80089
Remote Similarity	0.5648	NPC233256
Remote Similarity	0.5648	NPC195841
Remote Similarity	0.5647	NPC268736
Remote Similarity	0.5647	NPC323005
Remote Similarity	0.5647	NPC477931
Remote Similarity	0.5638	NPC469745
Remote Similarity	0.5638	NPC474484
Remote Similarity	0.5638	NPC77311
Remote Similarity	0.5638	NPC103754
Remote Similarity	0.5632	NPC182815
Remote Similarity	0.5632	NPC124384
Remote Similarity	0.5632	NPC139397
Remote Similarity	0.5632	NPC196197
Remote Similarity	0.5632	NPC178541
Remote Similarity	0.5618	NPC474228
Remote Similarity	0.5618	NPC282905
Remote Similarity	0.5618	NPC475230
Remote Similarity	0.5618	NPC68426
Remote Similarity	0.5618	NPC81759
Remote Similarity	0.5618	NPC477229
Remote Similarity	0.5618	NPC303613
Remote Similarity	0.5612	NPC21035
Remote Similarity	0.5604	NPC477933
Remote Similarity	0.5604	NPC477932
Remote Similarity	0.5603	NPC475340
Remote Similarity	0.56	NPC247786
Remote Similarity	0.56	NPC258672
Remote Similarity	0.56	NPC293343

Drug Structure

NPD4777 OpenBabel08211705272D 28 31 0 0 1 0 0 0 0 0999 V2000 2.5289 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 -0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -1.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5011 -5.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2489 -4.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -2.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -1.4591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6862 -0.9722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5295 -2.4319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6867 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -1.4586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4408 -5.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -2.9175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 1.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 -3.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6930 -6.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1284 -4.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 23 2 0 0 0 0 14 12 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 21 1 6 0 0 0 16 20 1 6 0 0 0 17 18 1 0 0 0 0 17 20 1 6 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 1 1 6 0 0 0 21 2 1 6 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000628
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	360.24
ALogP	-0.7138
MLogP	3.22
XLogP	1.666
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	81.75
RO5 Violation	0