NPASS drugs

Drug Information

Drug ID:	NPD3497
Drug Name:	ORE-1001
Molecular Formula:	C19H23Cl2N3O4
Canonical SMILES:	CC(C[C@@H](C(=O)O)N[C@H](C(=O)O)Cc1cncn1Cc1cc(Cl)cc(c1)Cl)C
Standard InCHI:	InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
Standard InCHIKey:	NTCCRGGIJNDEAB-IRXDYDNUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3497

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	252
0.1-0.2	3276
0.2-0.3	18674
0.3-0.4	4790
0.4-0.5	1964
0.5-0.6	1669
0.6-0.7	258
0.7-0.8	7
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	0.7256	NPC238945
Intermediate Similarity	0.7207	NPC69843
Intermediate Similarity	0.7117	NPC323244
Intermediate Similarity	0.7062	NPC473376
Intermediate Similarity	0.7051	NPC177996
Intermediate Similarity	0.7051	NPC147983
Intermediate Similarity	0.7023	NPC54981
Remote Similarity	0.6991	NPC328924
Remote Similarity	0.6919	NPC54537
Remote Similarity	0.6915	NPC282531
Remote Similarity	0.6906	NPC210947
Remote Similarity	0.6884	NPC71238
Remote Similarity	0.6872	NPC126634
Remote Similarity	0.6842	NPC469975
Remote Similarity	0.6834	NPC469938
Remote Similarity	0.6824	NPC295452
Remote Similarity	0.6824	NPC171393
Remote Similarity	0.6816	NPC126709
Remote Similarity	0.6816	NPC283219
Remote Similarity	0.6816	NPC248041
Remote Similarity	0.6804	NPC54744
Remote Similarity	0.6766	NPC14113
Remote Similarity	0.6766	NPC84827
Remote Similarity	0.6766	NPC145885
Remote Similarity	0.6745	NPC293917
Remote Similarity	0.6727	NPC282247
Remote Similarity	0.6716	NPC471609
Remote Similarity	0.6716	NPC267885
Remote Similarity	0.6699	NPC235684
Remote Similarity	0.6685	NPC286696
Remote Similarity	0.6683	NPC228835
Remote Similarity	0.6681	NPC64216
Remote Similarity	0.6667	NPC203468
Remote Similarity	0.6667	NPC110500
Remote Similarity	0.6667	NPC477420
Remote Similarity	0.6667	NPC149155
Remote Similarity	0.6667	NPC477418
Remote Similarity	0.6636	NPC320968
Remote Similarity	0.6635	NPC213629
Remote Similarity	0.662	NPC171317
Remote Similarity	0.6618	NPC94752
Remote Similarity	0.6618	NPC62749
Remote Similarity	0.6612	NPC237812
Remote Similarity	0.6612	NPC18223
Remote Similarity	0.6596	NPC327477
Remote Similarity	0.6595	NPC185903
Remote Similarity	0.6587	NPC17059
Remote Similarity	0.6561	NPC242923
Remote Similarity	0.6557	NPC470140
Remote Similarity	0.6541	NPC470139
Remote Similarity	0.6519	NPC470138
Remote Similarity	0.6502	NPC317054
Remote Similarity	0.6495	NPC262898
Remote Similarity	0.6488	NPC11126
Remote Similarity	0.6481	NPC89987
Remote Similarity	0.6476	NPC321708
Remote Similarity	0.6468	NPC78020
Remote Similarity	0.6456	NPC314281
Remote Similarity	0.6456	NPC40530
Remote Similarity	0.6453	NPC477976
Remote Similarity	0.6449	NPC179701
Remote Similarity	0.6439	NPC111275
Remote Similarity	0.6432	NPC470141
Remote Similarity	0.6425	NPC476524
Remote Similarity	0.6418	NPC160105
Remote Similarity	0.6415	NPC210123
Remote Similarity	0.641	NPC60537
Remote Similarity	0.6408	NPC219336
Remote Similarity	0.6397	NPC74619
Remote Similarity	0.6396	NPC478158
Remote Similarity	0.6388	NPC281049
Remote Similarity	0.6377	NPC16659
Remote Similarity	0.6368	NPC315062
Remote Similarity	0.6359	NPC183662
Remote Similarity	0.6359	NPC217372
Remote Similarity	0.6359	NPC15573
Remote Similarity	0.6359	NPC100321
Remote Similarity	0.6356	NPC316411
Remote Similarity	0.6352	NPC156003
Remote Similarity	0.6351	NPC116555
Remote Similarity	0.6339	NPC235501
Remote Similarity	0.6337	NPC474561
Remote Similarity	0.6337	NPC49954
Remote Similarity	0.6332	NPC300238
Remote Similarity	0.6329	NPC265710
Remote Similarity	0.6329	NPC213468
Remote Similarity	0.6329	NPC55772
Remote Similarity	0.6318	NPC471614
Remote Similarity	0.6316	NPC475736
Remote Similarity	0.6313	NPC473640
Remote Similarity	0.6311	NPC75634
Remote Similarity	0.6311	NPC471194
Remote Similarity	0.6311	NPC153980
Remote Similarity	0.6311	NPC6865
Remote Similarity	0.6311	NPC471193
Remote Similarity	0.6306	NPC54420
Remote Similarity	0.6304	NPC473317
Remote Similarity	0.6301	NPC475506
Remote Similarity	0.6293	NPC314603
Remote Similarity	0.6288	NPC308906
Remote Similarity	0.6278	NPC476525
Remote Similarity	0.6273	NPC57398
Remote Similarity	0.6273	NPC155143
Remote Similarity	0.6273	NPC476874
Remote Similarity	0.6272	NPC267811
Remote Similarity	0.6271	NPC244897
Remote Similarity	0.6268	NPC71037
Remote Similarity	0.6268	NPC233936
Remote Similarity	0.6267	NPC72956
Remote Similarity	0.6262	NPC473763
Remote Similarity	0.6262	NPC117244
Remote Similarity	0.6256	NPC478157
Remote Similarity	0.6256	NPC49217
Remote Similarity	0.6256	NPC476341
Remote Similarity	0.625	NPC477591
Remote Similarity	0.625	NPC162860
Remote Similarity	0.6239	NPC192712
Remote Similarity	0.6229	NPC267853
Remote Similarity	0.6223	NPC125597
Remote Similarity	0.622	NPC469896
Remote Similarity	0.622	NPC91179
Remote Similarity	0.6211	NPC229348
Remote Similarity	0.6209	NPC165495
Remote Similarity	0.6202	NPC473380
Remote Similarity	0.6202	NPC240088
Remote Similarity	0.6188	NPC282231
Remote Similarity	0.6178	NPC107077
Remote Similarity	0.6178	NPC223791
Remote Similarity	0.617	NPC476491
Remote Similarity	0.6168	NPC472289
Remote Similarity	0.6162	NPC25465
Remote Similarity	0.6161	NPC143533
Remote Similarity	0.6158	NPC78375
Remote Similarity	0.6158	NPC469813
Remote Similarity	0.6158	NPC476446
Remote Similarity	0.6157	NPC471192
Remote Similarity	0.615	NPC476464
Remote Similarity	0.615	NPC315555
Remote Similarity	0.6147	NPC250178
Remote Similarity	0.6146	NPC63751
Remote Similarity	0.6139	NPC279918
Remote Similarity	0.6137	NPC327095
Remote Similarity	0.6137	NPC312942
Remote Similarity	0.6136	NPC477633
Remote Similarity	0.6131	NPC469765
Remote Similarity	0.6131	NPC25008
Remote Similarity	0.6131	NPC259644
Remote Similarity	0.6131	NPC469760
Remote Similarity	0.6131	NPC469763
Remote Similarity	0.6131	NPC469786
Remote Similarity	0.6131	NPC73952
Remote Similarity	0.6126	NPC471312
Remote Similarity	0.6124	NPC64436
Remote Similarity	0.6121	NPC474195
Remote Similarity	0.6114	NPC47596
Remote Similarity	0.6111	NPC476817
Remote Similarity	0.6111	NPC40455
Remote Similarity	0.6109	NPC45459
Remote Similarity	0.6109	NPC315491
Remote Similarity	0.6109	NPC470497
Remote Similarity	0.6108	NPC470203
Remote Similarity	0.6104	NPC473310
Remote Similarity	0.6104	NPC477714
Remote Similarity	0.6103	NPC15102
Remote Similarity	0.6103	NPC280290
Remote Similarity	0.6101	NPC202812
Remote Similarity	0.6101	NPC294693
Remote Similarity	0.61	NPC75540
Remote Similarity	0.61	NPC70922
Remote Similarity	0.61	NPC211572
Remote Similarity	0.61	NPC212376
Remote Similarity	0.61	NPC80597
Remote Similarity	0.61	NPC28945
Remote Similarity	0.6096	NPC471603
Remote Similarity	0.6095	NPC248462
Remote Similarity	0.6093	NPC175474
Remote Similarity	0.6092	NPC475859
Remote Similarity	0.6092	NPC475969
Remote Similarity	0.6092	NPC474877
Remote Similarity	0.6091	NPC470499
Remote Similarity	0.6091	NPC474389
Remote Similarity	0.6085	NPC474196
Remote Similarity	0.6085	NPC19170
Remote Similarity	0.6083	NPC477167
Remote Similarity	0.6083	NPC473342
Remote Similarity	0.6083	NPC304187
Remote Similarity	0.6083	NPC477166
Remote Similarity	0.6078	NPC194640
Remote Similarity	0.6077	NPC477634
Remote Similarity	0.6075	NPC474707
Remote Similarity	0.6073	NPC292361
Remote Similarity	0.6071	NPC314372
Remote Similarity	0.6066	NPC314919
Remote Similarity	0.6063	NPC474767
Remote Similarity	0.6062	NPC32002
Remote Similarity	0.6062	NPC315348
Remote Similarity	0.6061	NPC102664
Remote Similarity	0.6059	NPC68650
Remote Similarity	0.6059	NPC470204
Remote Similarity	0.6058	NPC313730

Drug Structure

NPD3497 OpenBabel08211703112D 31 32 0 0 1 0 0 0 0 0999 V2000 -5.6688 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1336 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 -2.3119 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 -2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -1.3338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0725 -1.6939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5099 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 -1.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 -0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3019 0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -3.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -2.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -0.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 0.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -3.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 15 2 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 22 2 0 0 0 0 10 24 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 16 3 1 1 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 7 1 1 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014543; DIB011613
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	448281
ChEBI
CAS Number

Drug Properties

Molecular Weight	427.11
ALogP	1.3833
MLogP	2.56
XLogP	3.471
HDA	7
HBD	3
Rotatable Bonds	16
TPSA	104.45
RO5 Violation	0