NPASS drugs

Drug Information

Drug ID:	NPD9582
Drug Name:	Minodronic Acid
Molecular Formula:	C9H12N2O7P2
Canonical SMILES:	OP(=O)(C(P(=O)(O)O)(Cc1cnc2n1cccc2)O)O
Standard InCHI:	InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
Standard InCHIKey:	VMMKGHQPQIEGSQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9582

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	902
0.1-0.2	11392
0.2-0.3	13323
0.3-0.4	2441
0.4-0.5	1452
0.5-0.6	1246
0.6-0.7	128
0.7-0.8	6
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	0.76	NPC317054
Intermediate Similarity	0.7389	NPC107160
Intermediate Similarity	0.7081	NPC315320
Intermediate Similarity	0.7059	NPC472289
Intermediate Similarity	0.7052	NPC120070
Intermediate Similarity	0.7033	NPC21461
Remote Similarity	0.6832	NPC471603
Remote Similarity	0.6774	NPC84268
Remote Similarity	0.6766	NPC216159
Remote Similarity	0.6725	NPC42483
Remote Similarity	0.6724	NPC282531
Remote Similarity	0.6704	NPC25899
Remote Similarity	0.6667	NPC48192
Remote Similarity	0.6568	NPC328029
Remote Similarity	0.6554	NPC469975
Remote Similarity	0.65	NPC469308
Remote Similarity	0.6473	NPC282247
Remote Similarity	0.6468	NPC158055
Remote Similarity	0.6467	NPC168702
Remote Similarity	0.6467	NPC125659
Remote Similarity	0.6432	NPC319456
Remote Similarity	0.6429	NPC470204
Remote Similarity	0.6398	NPC164664
Remote Similarity	0.6393	NPC470203
Remote Similarity	0.6393	NPC253687
Remote Similarity	0.6393	NPC225018
Remote Similarity	0.6386	NPC212125
Remote Similarity	0.6384	NPC470111
Remote Similarity	0.6384	NPC114209
Remote Similarity	0.6374	NPC293487
Remote Similarity	0.6364	NPC231655
Remote Similarity	0.6335	NPC24864
Remote Similarity	0.6331	NPC324611
Remote Similarity	0.6321	NPC250178
Remote Similarity	0.6319	NPC124276
Remote Similarity	0.6298	NPC242923
Remote Similarity	0.6287	NPC306397
Remote Similarity	0.6286	NPC197068
Remote Similarity	0.6284	NPC300238
Remote Similarity	0.6279	NPC130570
Remote Similarity	0.6279	NPC29702
Remote Similarity	0.6278	NPC472260
Remote Similarity	0.6277	NPC14651
Remote Similarity	0.6277	NPC121658
Remote Similarity	0.627	NPC478182
Remote Similarity	0.627	NPC478184
Remote Similarity	0.6269	NPC48938
Remote Similarity	0.6257	NPC207633
Remote Similarity	0.6257	NPC278874
Remote Similarity	0.625	NPC122141
Remote Similarity	0.625	NPC314281
Remote Similarity	0.625	NPC40530
Remote Similarity	0.6243	NPC472288
Remote Similarity	0.6236	NPC63545
Remote Similarity	0.6235	NPC471322
Remote Similarity	0.6235	NPC256893
Remote Similarity	0.623	NPC129721
Remote Similarity	0.623	NPC138018
Remote Similarity	0.6223	NPC32534
Remote Similarity	0.6223	NPC476518
Remote Similarity	0.622	NPC182570
Remote Similarity	0.622	NPC265605
Remote Similarity	0.622	NPC48564
Remote Similarity	0.6218	NPC477891
Remote Similarity	0.6218	NPC219963
Remote Similarity	0.6218	NPC161887
Remote Similarity	0.6218	NPC266551
Remote Similarity	0.6216	NPC478185
Remote Similarity	0.621	NPC116622
Remote Similarity	0.6203	NPC56233
Remote Similarity	0.6203	NPC49217
Remote Similarity	0.6203	NPC478183
Remote Similarity	0.6201	NPC469811
Remote Similarity	0.6201	NPC179787
Remote Similarity	0.6201	NPC201380
Remote Similarity	0.619	NPC105758
Remote Similarity	0.619	NPC471311
Remote Similarity	0.619	NPC476688
Remote Similarity	0.619	NPC165370
Remote Similarity	0.619	NPC471313
Remote Similarity	0.619	NPC476686
Remote Similarity	0.6188	NPC474916
Remote Similarity	0.6184	NPC83987
Remote Similarity	0.6183	NPC162268
Remote Similarity	0.6168	NPC151489
Remote Similarity	0.6167	NPC321911
Remote Similarity	0.6162	NPC131718
Remote Similarity	0.6158	NPC208060
Remote Similarity	0.6154	NPC116555
Remote Similarity	0.6138	NPC91895
Remote Similarity	0.6136	NPC69843
Remote Similarity	0.6129	NPC224632
Remote Similarity	0.6126	NPC469938
Remote Similarity	0.612	NPC476219
Remote Similarity	0.612	NPC476297
Remote Similarity	0.6108	NPC477591
Remote Similarity	0.6108	NPC212213
Remote Similarity	0.6105	NPC322488
Remote Similarity	0.6091	NPC62749
Remote Similarity	0.6091	NPC156003
Remote Similarity	0.6089	NPC314372
Remote Similarity	0.6073	NPC111624
Remote Similarity	0.6071	NPC108011
Remote Similarity	0.6067	NPC190296
Remote Similarity	0.6066	NPC54981
Remote Similarity	0.6066	NPC325903
Remote Similarity	0.6056	NPC220523
Remote Similarity	0.6054	NPC212742
Remote Similarity	0.6054	NPC236711
Remote Similarity	0.6053	NPC222174
Remote Similarity	0.6051	NPC144114
Remote Similarity	0.6047	NPC174421
Remote Similarity	0.6044	NPC40070
Remote Similarity	0.6041	NPC476341
Remote Similarity	0.6039	NPC200836
Remote Similarity	0.6036	NPC160666
Remote Similarity	0.6036	NPC75999
Remote Similarity	0.6034	NPC121222
Remote Similarity	0.6031	NPC265710
Remote Similarity	0.6031	NPC12649
Remote Similarity	0.6029	NPC239954
Remote Similarity	0.6028	NPC147983
Remote Similarity	0.6028	NPC177996
Remote Similarity	0.6022	NPC161224
Remote Similarity	0.6022	NPC230869
Remote Similarity	0.6019	NPC308906
Remote Similarity	0.6019	NPC54537
Remote Similarity	0.6012	NPC27740
Remote Similarity	0.6012	NPC476322
Remote Similarity	0.6011	NPC102423
Remote Similarity	0.601	NPC315715
Remote Similarity	0.6009	NPC39092
Remote Similarity	0.6	NPC159856
Remote Similarity	0.6	NPC16659
Remote Similarity	0.599	NPC211813
Remote Similarity	0.599	NPC284678
Remote Similarity	0.599	NPC198673
Remote Similarity	0.599	NPC314557
Remote Similarity	0.5988	NPC143156
Remote Similarity	0.5979	NPC473380
Remote Similarity	0.5979	NPC240088
Remote Similarity	0.5978	NPC469760
Remote Similarity	0.5978	NPC469765
Remote Similarity	0.5978	NPC73952
Remote Similarity	0.5978	NPC259644
Remote Similarity	0.5978	NPC25008
Remote Similarity	0.5978	NPC469786
Remote Similarity	0.5978	NPC469763
Remote Similarity	0.5976	NPC297486
Remote Similarity	0.5976	NPC471402
Remote Similarity	0.5976	NPC240136
Remote Similarity	0.597	NPC210123
Remote Similarity	0.5969	NPC307191
Remote Similarity	0.5968	NPC469762
Remote Similarity	0.5967	NPC302159
Remote Similarity	0.5966	NPC65408
Remote Similarity	0.5966	NPC114310
Remote Similarity	0.5966	NPC150259
Remote Similarity	0.5962	NPC103388
Remote Similarity	0.5962	NPC53144
Remote Similarity	0.596	NPC20249
Remote Similarity	0.596	NPC62510
Remote Similarity	0.5956	NPC130586
Remote Similarity	0.5956	NPC164952
Remote Similarity	0.5952	NPC46358
Remote Similarity	0.5949	NPC76540
Remote Similarity	0.5946	NPC211572
Remote Similarity	0.5946	NPC80597
Remote Similarity	0.5946	NPC212376
Remote Similarity	0.5946	NPC70922
Remote Similarity	0.5946	NPC75540
Remote Similarity	0.5944	NPC471323
Remote Similarity	0.5941	NPC324149
Remote Similarity	0.5941	NPC135488
Remote Similarity	0.5939	NPC171393
Remote Similarity	0.5939	NPC295452
Remote Similarity	0.5939	NPC270834
Remote Similarity	0.5938	NPC27802
Remote Similarity	0.5934	NPC211025
Remote Similarity	0.5934	NPC185991
Remote Similarity	0.5934	NPC85689
Remote Similarity	0.5933	NPC472259
Remote Similarity	0.5932	NPC8590
Remote Similarity	0.593	NPC71236
Remote Similarity	0.5926	NPC211187
Remote Similarity	0.5926	NPC311276
Remote Similarity	0.5926	NPC476446
Remote Similarity	0.5926	NPC267811
Remote Similarity	0.5926	NPC469813
Remote Similarity	0.5926	NPC78375
Remote Similarity	0.5924	NPC174802
Remote Similarity	0.5924	NPC71238
Remote Similarity	0.5922	NPC81535
Remote Similarity	0.592	NPC134079
Remote Similarity	0.5914	NPC469785
Remote Similarity	0.5913	NPC57398
Remote Similarity	0.5911	NPC226202
Remote Similarity	0.5911	NPC106937
Remote Similarity	0.5909	NPC285923
Remote Similarity	0.5906	NPC470138

Drug Structure

NPD9582 OpenBabel08211713452D 25 26 0 0 0 0 0 0 0 0999 V2000 6.1597 1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 2.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 2.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 0.9346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -1.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -0.9630 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 1.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 1.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 0.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 -0.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -2.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000949
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	130956
ChEBI
CAS Number

Drug Properties

Molecular Weight	322.01
ALogP	-1.4177
MLogP	1.24
XLogP	-2.451
HDA	9
HBD	5
Rotatable Bonds	9
TPSA	172.21
RO5 Violation	0