NPASS drugs

Drug Information

Drug ID:	NPD5859
Drug Name:	RGH-2721
Molecular Formula:	C24H24F2N2O3
Canonical SMILES:	Fc1ccc(cc1)C(=CCCN1CCC2(CC1)OC(=O)N(C2=O)C)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C24H24F2N2O3/c1-27-22(29)24(31-23(27)30)12-15-28(16-13-24)14-2-3-21(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h3-11H,2,12-16H2,1H3
Standard InCHIKey:	XJQCYUBMSKDWFG-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5859

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	98
0.1-0.2	803
0.2-0.3	4457
0.3-0.4	15157
0.4-0.5	9148
0.5-0.6	1083
0.6-0.7	134
0.7-0.8	10
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	0.7388	NPC8761
Intermediate Similarity	0.7388	NPC44805
Intermediate Similarity	0.7313	NPC157311
Intermediate Similarity	0.725	NPC473418
Intermediate Similarity	0.7143	NPC136453
Intermediate Similarity	0.709	NPC239990
Intermediate Similarity	0.709	NPC152850
Intermediate Similarity	0.709	NPC105114
Intermediate Similarity	0.709	NPC71933
Intermediate Similarity	0.709	NPC89923
Remote Similarity	0.6911	NPC45033
Remote Similarity	0.6894	NPC314192
Remote Similarity	0.6829	NPC167336
Remote Similarity	0.6759	NPC209509
Remote Similarity	0.6754	NPC17497
Remote Similarity	0.6754	NPC305602
Remote Similarity	0.6721	NPC329375
Remote Similarity	0.6695	NPC474974
Remote Similarity	0.669	NPC471265
Remote Similarity	0.669	NPC471264
Remote Similarity	0.6667	NPC472258
Remote Similarity	0.6667	NPC263493
Remote Similarity	0.6667	NPC269398
Remote Similarity	0.6643	NPC476133
Remote Similarity	0.6643	NPC98424
Remote Similarity	0.6643	NPC470884
Remote Similarity	0.6643	NPC92784
Remote Similarity	0.6643	NPC178662
Remote Similarity	0.6639	NPC256452
Remote Similarity	0.662	NPC476102
Remote Similarity	0.662	NPC90194
Remote Similarity	0.662	NPC9687
Remote Similarity	0.662	NPC474787
Remote Similarity	0.662	NPC76785
Remote Similarity	0.662	NPC474811
Remote Similarity	0.662	NPC79465
Remote Similarity	0.662	NPC475598
Remote Similarity	0.662	NPC273907
Remote Similarity	0.662	NPC118099
Remote Similarity	0.662	NPC474855
Remote Similarity	0.662	NPC293377
Remote Similarity	0.662	NPC151706
Remote Similarity	0.662	NPC260045
Remote Similarity	0.662	NPC49577
Remote Similarity	0.662	NPC475318
Remote Similarity	0.6541	NPC220698
Remote Similarity	0.6515	NPC470544
Remote Similarity	0.6512	NPC269340
Remote Similarity	0.6507	NPC161069
Remote Similarity	0.6484	NPC158854
Remote Similarity	0.6471	NPC169485
Remote Similarity	0.6471	NPC84281
Remote Similarity	0.6471	NPC291027
Remote Similarity	0.6471	NPC317474
Remote Similarity	0.6471	NPC213126
Remote Similarity	0.6466	NPC470545
Remote Similarity	0.6449	NPC474847
Remote Similarity	0.6439	NPC473573
Remote Similarity	0.6429	NPC473322
Remote Similarity	0.6419	NPC5620
Remote Similarity	0.6418	NPC470546
Remote Similarity	0.6417	NPC71140
Remote Similarity	0.6406	NPC473676
Remote Similarity	0.6403	NPC65310
Remote Similarity	0.64	NPC240848
Remote Similarity	0.6391	NPC315276
Remote Similarity	0.6391	NPC14672
Remote Similarity	0.6391	NPC285926
Remote Similarity	0.6383	NPC69496
Remote Similarity	0.6382	NPC162104
Remote Similarity	0.6372	NPC231986
Remote Similarity	0.6364	NPC33742
Remote Similarity	0.6364	NPC233910
Remote Similarity	0.6364	NPC245836
Remote Similarity	0.6345	NPC68865
Remote Similarity	0.6341	NPC322598
Remote Similarity	0.6338	NPC255447
Remote Similarity	0.6333	NPC473661
Remote Similarity	0.6333	NPC138775
Remote Similarity	0.6333	NPC329761
Remote Similarity	0.6333	NPC225648
Remote Similarity	0.6328	NPC55529
Remote Similarity	0.6324	NPC302169
Remote Similarity	0.6324	NPC27833
Remote Similarity	0.6324	NPC200964
Remote Similarity	0.6319	NPC248283
Remote Similarity	0.6304	NPC175726
Remote Similarity	0.6304	NPC474082
Remote Similarity	0.6299	NPC143516
Remote Similarity	0.6291	NPC105717
Remote Similarity	0.6288	NPC35850
Remote Similarity	0.6288	NPC276949
Remote Similarity	0.6284	NPC139326
Remote Similarity	0.6277	NPC71684
Remote Similarity	0.6268	NPC200589
Remote Similarity	0.6268	NPC179224
Remote Similarity	0.6267	NPC262077
Remote Similarity	0.625	NPC130898
Remote Similarity	0.625	NPC470926
Remote Similarity	0.625	NPC129666
Remote Similarity	0.625	NPC474804
Remote Similarity	0.625	NPC474973
Remote Similarity	0.6241	NPC246904
Remote Similarity	0.6233	NPC127741
Remote Similarity	0.6233	NPC43755
Remote Similarity	0.6231	NPC292758
Remote Similarity	0.6231	NPC65855
Remote Similarity	0.6225	NPC145113
Remote Similarity	0.6197	NPC469666
Remote Similarity	0.619	NPC316906
Remote Similarity	0.6187	NPC6975
Remote Similarity	0.6184	NPC471821
Remote Similarity	0.6184	NPC471820
Remote Similarity	0.6159	NPC202521
Remote Similarity	0.6149	NPC268841
Remote Similarity	0.6149	NPC163392
Remote Similarity	0.6149	NPC239762
Remote Similarity	0.6149	NPC46098
Remote Similarity	0.6149	NPC307357
Remote Similarity	0.6133	NPC476978
Remote Similarity	0.6129	NPC286551
Remote Similarity	0.6129	NPC122590
Remote Similarity	0.6124	NPC473498
Remote Similarity	0.6124	NPC471447
Remote Similarity	0.6122	NPC109580
Remote Similarity	0.6121	NPC474088
Remote Similarity	0.6115	NPC26285
Remote Similarity	0.6115	NPC252878
Remote Similarity	0.6087	NPC476990
Remote Similarity	0.6084	NPC111428
Remote Similarity	0.6081	NPC77992
Remote Similarity	0.6076	NPC197743
Remote Similarity	0.6076	NPC297145
Remote Similarity	0.6071	NPC46427
Remote Similarity	0.6069	NPC473962
Remote Similarity	0.6069	NPC257390
Remote Similarity	0.6067	NPC251439
Remote Similarity	0.6029	NPC239357
Remote Similarity	0.6028	NPC285394
Remote Similarity	0.6027	NPC287401
Remote Similarity	0.6026	NPC315283
Remote Similarity	0.6026	NPC314388
Remote Similarity	0.6026	NPC52748
Remote Similarity	0.6015	NPC475013
Remote Similarity	0.5987	NPC316008
Remote Similarity	0.5987	NPC313867
Remote Similarity	0.5986	NPC79698
Remote Similarity	0.5984	NPC316797
Remote Similarity	0.5969	NPC275467
Remote Similarity	0.5959	NPC246079
Remote Similarity	0.5948	NPC314358
Remote Similarity	0.5935	NPC2501
Remote Similarity	0.5933	NPC469560
Remote Similarity	0.5931	NPC300315
Remote Similarity	0.5929	NPC316896
Remote Similarity	0.5928	NPC317725
Remote Similarity	0.5928	NPC326407
Remote Similarity	0.5926	NPC476048
Remote Similarity	0.5924	NPC473341
Remote Similarity	0.5923	NPC476198
Remote Similarity	0.5918	NPC313663
Remote Similarity	0.5915	NPC222466
Remote Similarity	0.5913	NPC272260
Remote Similarity	0.5903	NPC319766
Remote Similarity	0.5902	NPC84288
Remote Similarity	0.5894	NPC168113
Remote Similarity	0.5894	NPC469427
Remote Similarity	0.5894	NPC469426
Remote Similarity	0.589	NPC130309
Remote Similarity	0.589	NPC120251
Remote Similarity	0.5882	NPC472164
Remote Similarity	0.5882	NPC322878
Remote Similarity	0.5882	NPC315266
Remote Similarity	0.5882	NPC475710
Remote Similarity	0.5877	NPC9796
Remote Similarity	0.5874	NPC101719
Remote Similarity	0.5874	NPC171372
Remote Similarity	0.5868	NPC285622
Remote Similarity	0.5867	NPC132636
Remote Similarity	0.5867	NPC281104
Remote Similarity	0.5862	NPC213969
Remote Similarity	0.5862	NPC165726
Remote Similarity	0.5857	NPC316582
Remote Similarity	0.5855	NPC197682
Remote Similarity	0.5847	NPC104070
Remote Similarity	0.584	NPC329430
Remote Similarity	0.5839	NPC113946
Remote Similarity	0.5833	NPC317362
Remote Similarity	0.5833	NPC318930
Remote Similarity	0.5822	NPC283079
Remote Similarity	0.5821	NPC319579
Remote Similarity	0.5814	NPC239854
Remote Similarity	0.5806	NPC16188
Remote Similarity	0.5804	NPC22746
Remote Similarity	0.5802	NPC67043
Remote Similarity	0.5802	NPC471527
Remote Similarity	0.58	NPC471123
Remote Similarity	0.5796	NPC7817
Remote Similarity	0.5796	NPC475168
Remote Similarity	0.5789	NPC476989

Drug Structure

NPD5859 OpenBabel08211708292D 31 34 0 0 0 0 0 0 0 0999 V2000 -2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 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 7.8988 2.4945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -3.5055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 17 2 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 18 2 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 27 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014298
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	426.18
ALogP	0.0255
MLogP	3.33
XLogP	5.218
HDA	5
HBD	0
Rotatable Bonds	8
TPSA	49.85
RO5 Violation	1