NPASS drugs

Drug Information

Drug ID:	NPD6381
Drug Name:	IDX-184
Molecular Formula:	C25H35N6O9PS
Canonical SMILES:	OCC(C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@H]([C@]([C@@H]1O)(C)O)n1cnc2c1[nH]c(=N)nc2O)(C)C
Standard InCHI:	InChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)/t16-,18-,21-,25-,41?/m1/s1
Standard InCHIKey:	FGHMGRXAHIXTBM-TWFJNEQDSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6381

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	233
0.1-0.2	1960
0.2-0.3	11114
0.3-0.4	13226
0.4-0.5	2984
0.5-0.6	1280
0.6-0.7	88
0.7-0.8	5
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	0.7522	NPC158055
Intermediate Similarity	0.7411	NPC250178
Intermediate Similarity	0.7261	NPC107160
Intermediate Similarity	0.7021	NPC21461
Intermediate Similarity	0.702	NPC469975
Remote Similarity	0.6949	NPC160666
Remote Similarity	0.6746	NPC150447
Remote Similarity	0.6724	NPC238945
Remote Similarity	0.6701	NPC64705
Remote Similarity	0.6701	NPC232408
Remote Similarity	0.6684	NPC251233
Remote Similarity	0.6684	NPC211820
Remote Similarity	0.6653	NPC223223
Remote Similarity	0.665	NPC89147
Remote Similarity	0.665	NPC274384
Remote Similarity	0.665	NPC177169
Remote Similarity	0.665	NPC317746
Remote Similarity	0.6622	NPC54537
Remote Similarity	0.6599	NPC318590
Remote Similarity	0.6582	NPC186619
Remote Similarity	0.6573	NPC189261
Remote Similarity	0.6522	NPC71238
Remote Similarity	0.6502	NPC89987
Remote Similarity	0.649	NPC14590
Remote Similarity	0.6438	NPC54981
Remote Similarity	0.6429	NPC30326
Remote Similarity	0.6423	NPC314056
Remote Similarity	0.635	NPC478013
Remote Similarity	0.6327	NPC61198
Remote Similarity	0.6306	NPC313514
Remote Similarity	0.6276	NPC262926
Remote Similarity	0.6262	NPC319456
Remote Similarity	0.6255	NPC478011
Remote Similarity	0.6255	NPC478012
Remote Similarity	0.6234	NPC79386
Remote Similarity	0.6231	NPC314176
Remote Similarity	0.6229	NPC242923
Remote Similarity	0.6229	NPC320968
Remote Similarity	0.622	NPC239737
Remote Similarity	0.622	NPC69843
Remote Similarity	0.622	NPC477420
Remote Similarity	0.622	NPC477418
Remote Similarity	0.6192	NPC177996
Remote Similarity	0.6192	NPC147983
Remote Similarity	0.6169	NPC328924
Remote Similarity	0.6168	NPC477633
Remote Similarity	0.6162	NPC320818
Remote Similarity	0.6145	NPC63279
Remote Similarity	0.6142	NPC319221
Remote Similarity	0.6139	NPC74306
Remote Similarity	0.6139	NPC314882
Remote Similarity	0.6139	NPC315642
Remote Similarity	0.6138	NPC323244
Remote Similarity	0.6124	NPC174802
Remote Similarity	0.612	NPC297642
Remote Similarity	0.6111	NPC477634
Remote Similarity	0.6106	NPC321814
Remote Similarity	0.6093	NPC325906
Remote Similarity	0.6091	NPC324009
Remote Similarity	0.6087	NPC326694
Remote Similarity	0.6083	NPC313640
Remote Similarity	0.6082	NPC64216
Remote Similarity	0.6078	NPC477795
Remote Similarity	0.6078	NPC477806
Remote Similarity	0.6078	NPC477805
Remote Similarity	0.6078	NPC477796
Remote Similarity	0.6077	NPC302778
Remote Similarity	0.6077	NPC212551
Remote Similarity	0.6077	NPC164952
Remote Similarity	0.6077	NPC130586
Remote Similarity	0.6071	NPC62510
Remote Similarity	0.607	NPC315126
Remote Similarity	0.607	NPC314774
Remote Similarity	0.6066	NPC226245
Remote Similarity	0.6066	NPC316618
Remote Similarity	0.6065	NPC300631
Remote Similarity	0.6062	NPC75544
Remote Similarity	0.6058	NPC85689
Remote Similarity	0.6058	NPC211025
Remote Similarity	0.6058	NPC185991
Remote Similarity	0.6049	NPC308906
Remote Similarity	0.6047	NPC324484
Remote Similarity	0.6046	NPC478006
Remote Similarity	0.6042	NPC54744
Remote Similarity	0.6039	NPC39092
Remote Similarity	0.6038	NPC195140
Remote Similarity	0.6029	NPC282531
Remote Similarity	0.6029	NPC328479
Remote Similarity	0.6026	NPC155143
Remote Similarity	0.6019	NPC224076
Remote Similarity	0.6008	NPC244536
Remote Similarity	0.6008	NPC324815
Remote Similarity	0.6	NPC103388
Remote Similarity	0.5992	NPC35761
Remote Similarity	0.5991	NPC125659
Remote Similarity	0.5991	NPC168702
Remote Similarity	0.5991	NPC149708
Remote Similarity	0.5984	NPC237978
Remote Similarity	0.5983	NPC475506
Remote Similarity	0.5981	NPC161224
Remote Similarity	0.5976	NPC165743
Remote Similarity	0.5975	NPC282247
Remote Similarity	0.5974	NPC292361
Remote Similarity	0.5966	NPC474767
Remote Similarity	0.5962	NPC136349
Remote Similarity	0.5956	NPC321939
Remote Similarity	0.5945	NPC261595
Remote Similarity	0.5944	NPC476492
Remote Similarity	0.594	NPC470497
Remote Similarity	0.5936	NPC475859
Remote Similarity	0.5936	NPC474877
Remote Similarity	0.5936	NPC222174
Remote Similarity	0.5936	NPC475969
Remote Similarity	0.5935	NPC138018
Remote Similarity	0.5933	NPC263117
Remote Similarity	0.5933	NPC125181
Remote Similarity	0.5933	NPC242872
Remote Similarity	0.5931	NPC280638
Remote Similarity	0.5927	NPC19170
Remote Similarity	0.5926	NPC323091
Remote Similarity	0.5923	NPC473640
Remote Similarity	0.5917	NPC321458
Remote Similarity	0.5917	NPC324033
Remote Similarity	0.5913	NPC121222
Remote Similarity	0.5911	NPC163055
Remote Similarity	0.5911	NPC315467
Remote Similarity	0.5902	NPC41982
Remote Similarity	0.5896	NPC477176
Remote Similarity	0.5896	NPC470730
Remote Similarity	0.5896	NPC470729
Remote Similarity	0.5896	NPC477175
Remote Similarity	0.5889	NPC478009
Remote Similarity	0.5889	NPC478010
Remote Similarity	0.5873	NPC477177
Remote Similarity	0.5862	NPC294693
Remote Similarity	0.5858	NPC323927
Remote Similarity	0.5857	NPC297862
Remote Similarity	0.5857	NPC150853
Remote Similarity	0.5856	NPC326529
Remote Similarity	0.5856	NPC317054
Remote Similarity	0.5854	NPC136924
Remote Similarity	0.5853	NPC171393
Remote Similarity	0.5853	NPC295452
Remote Similarity	0.5847	NPC46970
Remote Similarity	0.5847	NPC253987
Remote Similarity	0.5844	NPC313504
Remote Similarity	0.5841	NPC472444
Remote Similarity	0.584	NPC477630
Remote Similarity	0.584	NPC477635
Remote Similarity	0.5837	NPC470498
Remote Similarity	0.583	NPC100321
Remote Similarity	0.583	NPC324198
Remote Similarity	0.583	NPC319100
Remote Similarity	0.5828	NPC179896
Remote Similarity	0.5826	NPC477419
Remote Similarity	0.5826	NPC477417
Remote Similarity	0.5825	NPC8590
Remote Similarity	0.5823	NPC476874
Remote Similarity	0.5817	NPC189068
Remote Similarity	0.5809	NPC477548
Remote Similarity	0.5809	NPC107077
Remote Similarity	0.5809	NPC223791
Remote Similarity	0.5808	NPC527
Remote Similarity	0.5808	NPC144474
Remote Similarity	0.5808	NPC133782
Remote Similarity	0.5806	NPC17305
Remote Similarity	0.5804	NPC161242
Remote Similarity	0.5802	NPC321052
Remote Similarity	0.5802	NPC31385
Remote Similarity	0.5802	NPC110602
Remote Similarity	0.5802	NPC75726
Remote Similarity	0.5802	NPC471603
Remote Similarity	0.5799	NPC33382
Remote Similarity	0.5798	NPC157821
Remote Similarity	0.5798	NPC478029
Remote Similarity	0.5794	NPC239660
Remote Similarity	0.5794	NPC106235
Remote Similarity	0.5792	NPC476103
Remote Similarity	0.5789	NPC309832
Remote Similarity	0.5789	NPC219313
Remote Similarity	0.5787	NPC470499
Remote Similarity	0.5785	NPC313897
Remote Similarity	0.5781	NPC478028
Remote Similarity	0.5781	NPC276373
Remote Similarity	0.5781	NPC469308
Remote Similarity	0.578	NPC71079
Remote Similarity	0.5774	NPC473376
Remote Similarity	0.5774	NPC214827
Remote Similarity	0.5774	NPC314930
Remote Similarity	0.5772	NPC12100
Remote Similarity	0.5771	NPC115595
Remote Similarity	0.5769	NPC21448
Remote Similarity	0.5769	NPC300139
Remote Similarity	0.5769	NPC156461
Remote Similarity	0.5769	NPC233431
Remote Similarity	0.5769	NPC107374
Remote Similarity	0.5768	NPC478005
Remote Similarity	0.5766	NPC478007
Remote Similarity	0.5756	NPC182507
Remote Similarity	0.5756	NPC5802

Drug Structure

NPD6381 OpenBabel08211709092D 49 52 0 0 1 0 0 0 0 0999 V2000 -3.0981 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 0.2615 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 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 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 -0.0000 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 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 1.5000 0.8660 0.0000 C 0 0 0 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 5.7989 1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7989 3.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8479 2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 4.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 C 0 0 2 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 4.3126 4.6011 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 4.0388 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5695 5.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 2.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 3.6229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 4.9101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -0.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -0.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 6.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 3.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1658 5.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 -0.6520 0.0000 H 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 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 42 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 39 1 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 14 27 2 0 0 0 0 14 31 1 0 0 0 0 16 12 1 1 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 25 1 6 0 0 0 18 33 1 0 0 0 0 19 29 1 0 0 0 0 19 31 1 0 0 0 0 20 30 2 0 0 0 0 20 34 1 0 0 0 0 21 25 1 1 0 0 0 21 31 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 35 2 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 25 3 1 1 0 0 0 25 36 1 0 0 0 0 26 43 1 0 0 0 0 28 41 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 36 49 1 0 0 0 0 37 41 2 0 0 0 0 38 41 1 0 0 0 0 39 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012380
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	626.19
ALogP	-1.2249
MLogP	2.34
XLogP	0.907
HDA	15
HBD	7
Rotatable Bonds	21
TPSA	255.95
RO5 Violation	3