NPASS drugs

Drug Information

Drug ID:	NPD8418
Drug Name:	aramchol
Molecular Formula:	C44H79NO5
Canonical SMILES:	CCCCCCCCCCCCCCCCCCCC(=N[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C)O
Standard InCHI:	InChI=1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)/t32-,33+,34+,35-,36+,37+,38-,39+,42+,43+,44-/m1/s1
Standard InCHIKey:	SHKXZIQNFMOPBS-OOMQYRRCSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8418

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	82
0.1-0.2	928
0.2-0.3	7983
0.3-0.4	11290
0.4-0.5	5286
0.5-0.6	4314
0.6-0.7	948
0.7-0.8	54
0.8-0.85	5
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	0.8298	NPC119633
Intermediate Similarity	0.8298	NPC321340
Intermediate Similarity	0.8298	NPC171698
Intermediate Similarity	0.8298	NPC270957
Intermediate Similarity	0.8085	NPC175419
Intermediate Similarity	0.7979	NPC323180
Intermediate Similarity	0.7826	NPC34046
Intermediate Similarity	0.7826	NPC324700
Intermediate Similarity	0.7826	NPC80089
Intermediate Similarity	0.7826	NPC171426
Intermediate Similarity	0.7826	NPC224802
Intermediate Similarity	0.7742	NPC80891
Intermediate Similarity	0.7742	NPC201276
Intermediate Similarity	0.7609	NPC4209
Intermediate Similarity	0.7551	NPC323958
Intermediate Similarity	0.7527	NPC207010
Intermediate Similarity	0.7527	NPC317913
Intermediate Similarity	0.75	NPC121121
Intermediate Similarity	0.75	NPC212733
Intermediate Similarity	0.7455	NPC473994
Intermediate Similarity	0.7426	NPC312637
Intermediate Similarity	0.7396	NPC192456
Intermediate Similarity	0.7391	NPC167702
Intermediate Similarity	0.7391	NPC280026
Intermediate Similarity	0.7368	NPC320144
Intermediate Similarity	0.7347	NPC471044
Intermediate Similarity	0.7347	NPC473336
Intermediate Similarity	0.734	NPC143133
Intermediate Similarity	0.734	NPC298168
Intermediate Similarity	0.7328	NPC475340
Intermediate Similarity	0.7292	NPC477851
Intermediate Similarity	0.7292	NPC261616
Intermediate Similarity	0.7263	NPC185465
Intermediate Similarity	0.7217	NPC165396
Intermediate Similarity	0.7216	NPC12933
Intermediate Similarity	0.72	NPC302111
Intermediate Similarity	0.72	NPC472272
Intermediate Similarity	0.7196	NPC201712
Intermediate Similarity	0.7143	NPC30583
Intermediate Similarity	0.7143	NPC289486
Intermediate Similarity	0.7143	NPC61107
Intermediate Similarity	0.7143	NPC174117
Intermediate Similarity	0.713	NPC470540
Intermediate Similarity	0.7119	NPC470594
Intermediate Similarity	0.7119	NPC470593
Intermediate Similarity	0.7105	NPC124358
Intermediate Similarity	0.7097	NPC232112
Intermediate Similarity	0.7091	NPC119329
Intermediate Similarity	0.7087	NPC247891
Intermediate Similarity	0.7087	NPC133995
Intermediate Similarity	0.7087	NPC159390
Intermediate Similarity	0.7083	NPC329117
Intermediate Similarity	0.7043	NPC106479
Intermediate Similarity	0.7041	NPC58631
Intermediate Similarity	0.7041	NPC109533
Intermediate Similarity	0.7041	NPC469745
Intermediate Similarity	0.701	NPC220379
Intermediate Similarity	0.7009	NPC473537
Intermediate Similarity	0.7	NPC319909
Remote Similarity	0.699	NPC56962
Remote Similarity	0.699	NPC135005
Remote Similarity	0.699	NPC24705
Remote Similarity	0.6989	NPC58057
Remote Similarity	0.6989	NPC151018
Remote Similarity	0.6989	NPC156277
Remote Similarity	0.6989	NPC320549
Remote Similarity	0.6979	NPC212453
Remote Similarity	0.697	NPC268040
Remote Similarity	0.6961	NPC252714
Remote Similarity	0.6957	NPC252032
Remote Similarity	0.6957	NPC319671
Remote Similarity	0.6957	NPC469941
Remote Similarity	0.6957	NPC476734
Remote Similarity	0.6947	NPC174964
Remote Similarity	0.6947	NPC273366
Remote Similarity	0.6947	NPC97534
Remote Similarity	0.6947	NPC195155
Remote Similarity	0.6947	NPC159789
Remote Similarity	0.6944	NPC475249
Remote Similarity	0.6944	NPC252564
Remote Similarity	0.6944	NPC220111
Remote Similarity	0.6939	NPC470609
Remote Similarity	0.6923	NPC77756
Remote Similarity	0.6897	NPC28224
Remote Similarity	0.6893	NPC283751
Remote Similarity	0.6882	NPC477929
Remote Similarity	0.6875	NPC5767
Remote Similarity	0.6875	NPC36497
Remote Similarity	0.6875	NPC472487
Remote Similarity	0.6875	NPC475742
Remote Similarity	0.6875	NPC472486
Remote Similarity	0.6869	NPC73515
Remote Similarity	0.6869	NPC476071
Remote Similarity	0.6863	NPC2783
Remote Similarity	0.6857	NPC52756
Remote Similarity	0.6855	NPC212106
Remote Similarity	0.6852	NPC292819
Remote Similarity	0.685	NPC477072
Remote Similarity	0.6842	NPC254340
Remote Similarity	0.6842	NPC477930
Remote Similarity	0.6832	NPC473299
Remote Similarity	0.6832	NPC50438
Remote Similarity	0.6822	NPC279974
Remote Similarity	0.6818	NPC475518
Remote Similarity	0.6809	NPC469940
Remote Similarity	0.6809	NPC89310
Remote Similarity	0.6804	NPC477919
Remote Similarity	0.6804	NPC180199
Remote Similarity	0.6804	NPC475031
Remote Similarity	0.6804	NPC221420
Remote Similarity	0.6804	NPC23884
Remote Similarity	0.68	NPC311642
Remote Similarity	0.68	NPC100366
Remote Similarity	0.68	NPC242771
Remote Similarity	0.68	NPC164289
Remote Similarity	0.6796	NPC320478
Remote Similarity	0.6796	NPC269360
Remote Similarity	0.6796	NPC264005
Remote Similarity	0.6796	NPC33768
Remote Similarity	0.6792	NPC244356
Remote Similarity	0.6792	NPC291373
Remote Similarity	0.6792	NPC476189
Remote Similarity	0.6792	NPC224060
Remote Similarity	0.6777	NPC242692
Remote Similarity	0.6774	NPC213178
Remote Similarity	0.6774	NPC6120
Remote Similarity	0.6774	NPC327728
Remote Similarity	0.6774	NPC196197
Remote Similarity	0.6774	NPC131892
Remote Similarity	0.6771	NPC472311
Remote Similarity	0.6771	NPC21220
Remote Similarity	0.6771	NPC125767
Remote Similarity	0.6765	NPC264317
Remote Similarity	0.6765	NPC294438
Remote Similarity	0.6757	NPC470592
Remote Similarity	0.6757	NPC476755
Remote Similarity	0.6735	NPC472608
Remote Similarity	0.6735	NPC199965
Remote Similarity	0.6735	NPC476732
Remote Similarity	0.6735	NPC243594
Remote Similarity	0.6735	NPC31031
Remote Similarity	0.6735	NPC471045
Remote Similarity	0.6733	NPC111582
Remote Similarity	0.6733	NPC477285
Remote Similarity	0.6731	NPC16377
Remote Similarity	0.6731	NPC4309
Remote Similarity	0.6731	NPC474719
Remote Similarity	0.6729	NPC277399
Remote Similarity	0.6724	NPC66862
Remote Similarity	0.6721	NPC472458
Remote Similarity	0.672	NPC477352
Remote Similarity	0.6702	NPC477850
Remote Similarity	0.6701	NPC477932
Remote Similarity	0.6701	NPC477933
Remote Similarity	0.67	NPC190940
Remote Similarity	0.6699	NPC476726
Remote Similarity	0.6699	NPC476727
Remote Similarity	0.6699	NPC80700
Remote Similarity	0.6699	NPC12774
Remote Similarity	0.6693	NPC475472
Remote Similarity	0.6667	NPC267217
Remote Similarity	0.6667	NPC48127
Remote Similarity	0.6667	NPC83047
Remote Similarity	0.6667	NPC476176
Remote Similarity	0.6667	NPC263135
Remote Similarity	0.6667	NPC213832
Remote Similarity	0.6667	NPC287354
Remote Similarity	0.6667	NPC288906
Remote Similarity	0.6667	NPC470276
Remote Similarity	0.6667	NPC471121
Remote Similarity	0.6667	NPC471118
Remote Similarity	0.6667	NPC220498
Remote Similarity	0.6667	NPC219535
Remote Similarity	0.6667	NPC62407
Remote Similarity	0.6667	NPC237938
Remote Similarity	0.6667	NPC57954
Remote Similarity	0.6667	NPC8009
Remote Similarity	0.6641	NPC119794
Remote Similarity	0.6641	NPC73829
Remote Similarity	0.6639	NPC476502
Remote Similarity	0.6638	NPC72753
Remote Similarity	0.6636	NPC473690
Remote Similarity	0.6636	NPC471902
Remote Similarity	0.6636	NPC119036
Remote Similarity	0.6636	NPC287118
Remote Similarity	0.6635	NPC263802
Remote Similarity	0.6635	NPC239938
Remote Similarity	0.6635	NPC202937
Remote Similarity	0.6634	NPC477286
Remote Similarity	0.6634	NPC60018
Remote Similarity	0.6634	NPC286719
Remote Similarity	0.6634	NPC202688
Remote Similarity	0.6634	NPC154043
Remote Similarity	0.6633	NPC471151
Remote Similarity	0.6633	NPC477918
Remote Similarity	0.663	NPC42060
Remote Similarity	0.663	NPC268736
Remote Similarity	0.663	NPC477931
Remote Similarity	0.6606	NPC116683
Remote Similarity	0.6606	NPC234564

Drug Structure

NPD8418 OpenBabel08211713022D 54 57 0 0 1 0 0 0 0 0999 V2000 -1.5681 -16.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 2.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -16.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 -16.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 -15.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -14.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 -13.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -13.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -12.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -11.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -10.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 -10.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 -9.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 -8.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 -7.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -7.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -6.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 -5.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1123 -4.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 -4.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -2.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -2.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 1.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5638 -2.4649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2714 -2.4645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8545 0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7090 -0.9854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8551 -2.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8542 0.4935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6329 -3.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5636 -1.4784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1255 -2.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -2.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 1.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 -3.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 3.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 4.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -3.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 1.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -4.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 5.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 43 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 30 38 1 0 0 0 0 31 37 1 0 0 0 0 31 39 1 0 0 0 0 32 2 1 1 0 0 0 32 35 1 0 0 0 0 33 43 1 1 0 0 0 34 45 1 6 0 0 0 35 44 1 6 0 0 0 36 42 1 0 0 0 0 36 44 1 6 0 0 0 37 42 1 0 0 0 0 37 43 1 6 0 0 0 38 42 1 0 0 0 0 38 46 1 1 0 0 0 39 44 1 1 0 0 0 39 47 1 0 0 0 0 40 45 2 3 0 0 0 40 48 1 0 0 0 0 41 49 2 0 0 0 0 41 50 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 50 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007998
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	701.60
ALogP	-5.0097
MLogP	5.64
XLogP	14.712
HDA	6
HBD	4
Rotatable Bonds	31
TPSA	110.35
RO5 Violation	2