NPASS drugs

Drug Information

Drug ID:	NPD424
Drug Name:	Inamrinone Lactate
Molecular Formula:	C10H9N3O.C3H6O3
Canonical SMILES:	OC(=O)C(O)C.Oc1ncc(cc1N)c1ccncc1
Standard InCHI:	InChI=1S/C10H9N3O.C3H6O3/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7;1-2(4)3(5)6/h1-6H,11H2,(H,13,14);2,4H,1H3,(H,5,6)
Standard InCHIKey:	DOSIONJFGDSKCQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD424

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	385
0.1-0.2	4361
0.2-0.3	8485
0.3-0.4	11275
0.4-0.5	3607
0.5-0.6	1564
0.6-0.7	1005
0.7-0.8	196
0.8-0.85	11
0.85-0.9	1
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	0.8519	NPC97367
Intermediate Similarity	0.8212	NPC192315
Intermediate Similarity	0.8171	NPC25899
Intermediate Similarity	0.8167	NPC476167
Intermediate Similarity	0.8121	NPC48192
Intermediate Similarity	0.8095	NPC473764
Intermediate Similarity	0.8095	NPC314940
Intermediate Similarity	0.8034	NPC324149
Intermediate Similarity	0.8024	NPC471178
Intermediate Similarity	0.8012	NPC59779
Intermediate Similarity	0.8012	NPC124542
Intermediate Similarity	0.8012	NPC471177
Intermediate Similarity	0.7989	NPC48938
Intermediate Similarity	0.7784	NPC220765
Intermediate Similarity	0.7754	NPC470500
Intermediate Similarity	0.7754	NPC475070
Intermediate Similarity	0.7751	NPC473057
Intermediate Similarity	0.775	NPC60553
Intermediate Similarity	0.774	NPC204717
Intermediate Similarity	0.7733	NPC252590
Intermediate Similarity	0.7727	NPC161887
Intermediate Similarity	0.7713	NPC477113
Intermediate Similarity	0.7712	NPC306397
Intermediate Similarity	0.7697	NPC314002
Intermediate Similarity	0.7697	NPC151489
Intermediate Similarity	0.7692	NPC329541
Intermediate Similarity	0.7667	NPC472289
Intermediate Similarity	0.7657	NPC184964
Intermediate Similarity	0.7654	NPC171171
Intermediate Similarity	0.7644	NPC5145
Intermediate Similarity	0.7633	NPC63338
Intermediate Similarity	0.7633	NPC322976
Intermediate Similarity	0.7633	NPC324203
Intermediate Similarity	0.7633	NPC131718
Intermediate Similarity	0.7632	NPC477111
Intermediate Similarity	0.7611	NPC46580
Intermediate Similarity	0.76	NPC150048
Intermediate Similarity	0.76	NPC203754
Intermediate Similarity	0.7597	NPC212125
Intermediate Similarity	0.7558	NPC108469
Intermediate Similarity	0.7553	NPC211813
Intermediate Similarity	0.7542	NPC284678
Intermediate Similarity	0.7541	NPC99666
Intermediate Similarity	0.7528	NPC219963
Intermediate Similarity	0.7528	NPC266551
Intermediate Similarity	0.7514	NPC232340
Intermediate Similarity	0.7513	NPC213530
Intermediate Similarity	0.7513	NPC193267
Intermediate Similarity	0.7513	NPC53144
Intermediate Similarity	0.75	NPC63562
Intermediate Similarity	0.75	NPC304926
Intermediate Similarity	0.75	NPC476041
Intermediate Similarity	0.7485	NPC315214
Intermediate Similarity	0.7485	NPC47298
Intermediate Similarity	0.7458	NPC96890
Intermediate Similarity	0.7447	NPC19872
Intermediate Similarity	0.7447	NPC176538
Intermediate Similarity	0.7442	NPC32028
Intermediate Similarity	0.7442	NPC159319
Intermediate Similarity	0.7442	NPC102423
Intermediate Similarity	0.7438	NPC29702
Intermediate Similarity	0.7429	NPC121658
Intermediate Similarity	0.7429	NPC14651
Intermediate Similarity	0.7421	NPC476138
Intermediate Similarity	0.7421	NPC200836
Intermediate Similarity	0.7421	NPC245816
Intermediate Similarity	0.7412	NPC132680
Intermediate Similarity	0.7412	NPC269919
Intermediate Similarity	0.7407	NPC232727
Intermediate Similarity	0.7405	NPC174421
Intermediate Similarity	0.7405	NPC324611
Intermediate Similarity	0.7386	NPC259545
Intermediate Similarity	0.7382	NPC472259
Intermediate Similarity	0.738	NPC77555
Intermediate Similarity	0.7372	NPC165370
Intermediate Similarity	0.7371	NPC256828
Intermediate Similarity	0.7371	NPC476518
Intermediate Similarity	0.7368	NPC84508
Intermediate Similarity	0.7365	NPC288445
Intermediate Similarity	0.7362	NPC318935
Intermediate Similarity	0.736	NPC477110
Intermediate Similarity	0.736	NPC8022
Intermediate Similarity	0.736	NPC470799
Intermediate Similarity	0.7358	NPC18348
Intermediate Similarity	0.7349	NPC220523
Intermediate Similarity	0.7344	NPC476121
Intermediate Similarity	0.7344	NPC476124
Intermediate Similarity	0.7326	NPC279918
Intermediate Similarity	0.7326	NPC242209
Intermediate Similarity	0.7296	NPC256893
Intermediate Similarity	0.7288	NPC111624
Intermediate Similarity	0.7287	NPC267928
Intermediate Similarity	0.7287	NPC156704
Intermediate Similarity	0.7283	NPC32771
Intermediate Similarity	0.7283	NPC282231
Intermediate Similarity	0.7282	NPC167860
Intermediate Similarity	0.7282	NPC123976
Intermediate Similarity	0.7282	NPC85273
Intermediate Similarity	0.7273	NPC126481
Intermediate Similarity	0.7273	NPC164664
Intermediate Similarity	0.7263	NPC45459
Intermediate Similarity	0.7263	NPC315957
Intermediate Similarity	0.7263	NPC315491
Intermediate Similarity	0.7261	NPC471311
Intermediate Similarity	0.7261	NPC471313
Intermediate Similarity	0.7255	NPC6215
Intermediate Similarity	0.7253	NPC284559
Intermediate Similarity	0.7251	NPC141353
Intermediate Similarity	0.7249	NPC212213
Intermediate Similarity	0.7246	NPC161292
Intermediate Similarity	0.7241	NPC211187
Intermediate Similarity	0.7241	NPC263439
Intermediate Similarity	0.7236	NPC469727
Intermediate Similarity	0.7233	NPC476451
Intermediate Similarity	0.7233	NPC282398
Intermediate Similarity	0.7222	NPC72980
Intermediate Similarity	0.7222	NPC42979
Intermediate Similarity	0.7222	NPC328029
Intermediate Similarity	0.7219	NPC226202
Intermediate Similarity	0.7216	NPC44161
Intermediate Similarity	0.7213	NPC20249
Intermediate Similarity	0.7207	NPC224764
Intermediate Similarity	0.7202	NPC470505
Intermediate Similarity	0.7191	NPC313791
Intermediate Similarity	0.7191	NPC471294
Intermediate Similarity	0.7186	NPC159856
Intermediate Similarity	0.7178	NPC470502
Intermediate Similarity	0.7176	NPC153769
Intermediate Similarity	0.7173	NPC249040
Intermediate Similarity	0.7168	NPC230869
Intermediate Similarity	0.7159	NPC49954
Intermediate Similarity	0.7159	NPC474561
Intermediate Similarity	0.7159	NPC54988
Intermediate Similarity	0.7158	NPC265576
Intermediate Similarity	0.715	NPC27041
Intermediate Similarity	0.7143	NPC314394
Intermediate Similarity	0.7143	NPC63545
Intermediate Similarity	0.7143	NPC470501
Intermediate Similarity	0.7135	NPC469765
Intermediate Similarity	0.7135	NPC469760
Intermediate Similarity	0.7135	NPC469786
Intermediate Similarity	0.7135	NPC73952
Intermediate Similarity	0.7135	NPC469763
Intermediate Similarity	0.7135	NPC259644
Intermediate Similarity	0.7135	NPC25008
Intermediate Similarity	0.7134	NPC166424
Intermediate Similarity	0.7134	NPC245244
Intermediate Similarity	0.7134	NPC146373
Intermediate Similarity	0.7128	NPC307963
Intermediate Similarity	0.7127	NPC164340
Intermediate Similarity	0.7121	NPC471603
Intermediate Similarity	0.7119	NPC63751
Intermediate Similarity	0.7113	NPC264166
Intermediate Similarity	0.7113	NPC274291
Intermediate Similarity	0.7113	NPC165349
Intermediate Similarity	0.7113	NPC329708
Intermediate Similarity	0.7113	NPC118832
Intermediate Similarity	0.7113	NPC47059
Intermediate Similarity	0.711	NPC129721
Intermediate Similarity	0.7108	NPC470503
Intermediate Similarity	0.7104	NPC133306
Intermediate Similarity	0.7101	NPC179787
Intermediate Similarity	0.7101	NPC469811
Intermediate Similarity	0.7101	NPC201380
Intermediate Similarity	0.7098	NPC57398
Intermediate Similarity	0.7097	NPC296527
Intermediate Similarity	0.7093	NPC70922
Intermediate Similarity	0.7093	NPC80597
Intermediate Similarity	0.7093	NPC75540
Intermediate Similarity	0.7093	NPC211572
Intermediate Similarity	0.7093	NPC212376
Intermediate Similarity	0.709	NPC326634
Intermediate Similarity	0.7086	NPC177404
Intermediate Similarity	0.7085	NPC476287
Intermediate Similarity	0.7083	NPC213308
Intermediate Similarity	0.7081	NPC62749
Intermediate Similarity	0.7075	NPC477861
Intermediate Similarity	0.7068	NPC239954
Intermediate Similarity	0.7062	NPC41717
Intermediate Similarity	0.7062	NPC160105
Intermediate Similarity	0.7059	NPC76748
Intermediate Similarity	0.7059	NPC321911
Intermediate Similarity	0.7059	NPC3715
Intermediate Similarity	0.7056	NPC185782
Intermediate Similarity	0.7053	NPC251090
Intermediate Similarity	0.7053	NPC222018
Intermediate Similarity	0.7052	NPC469785
Intermediate Similarity	0.7039	NPC158129
Intermediate Similarity	0.7037	NPC198673
Intermediate Similarity	0.7031	NPC287437
Intermediate Similarity	0.7029	NPC120798
Intermediate Similarity	0.7027	NPC15102
Intermediate Similarity	0.7024	NPC471323
Intermediate Similarity	0.7022	NPC317430
Intermediate Similarity	0.7021	NPC92111
Intermediate Similarity	0.702	NPC309845
Intermediate Similarity	0.7019	NPC315320
Intermediate Similarity	0.7018	NPC105818
Intermediate Similarity	0.7018	NPC24678
Intermediate Similarity	0.7016	NPC106824

Drug Structure

NPD424 OpenBabel08201723122D 25 25 0 0 1 0 0 0 0 0999 V2000 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 12 2 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	187.07
ALogP	-1.2102
MLogP	2.12
XLogP	0.904
HDA	3
HBD	2
Rotatable Bonds	3
TPSA	72.03
RO5 Violation	0