NPASS drugs

Drug Information

Drug ID:	NPD4847
Drug Name:	CFTR inhibitors (diarrhea), BioFocus
Molecular Formula:	C22H15Br2N3O4
Canonical SMILES:	O=C(c1onc(n1)c1cc(Br)c(c(c1)Br)O)NCc1ccc(cc1)Oc1ccccc1
Standard InCHI:	InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)
Standard InCHIKey:	DSFNLJXHXBIKDS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4847

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	468
0.1-0.2	5108
0.2-0.3	7998
0.3-0.4	9872
0.4-0.5	6012
0.5-0.6	1362
0.6-0.7	69
0.7-0.8	1
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	0.7288	NPC115595
Remote Similarity	0.6851	NPC67658
Remote Similarity	0.6681	NPC242923
Remote Similarity	0.668	NPC175150
Remote Similarity	0.668	NPC243633
Remote Similarity	0.6597	NPC50562
Remote Similarity	0.6557	NPC471615
Remote Similarity	0.6546	NPC33064
Remote Similarity	0.6545	NPC315822
Remote Similarity	0.6535	NPC280638
Remote Similarity	0.6498	NPC113369
Remote Similarity	0.6444	NPC471603
Remote Similarity	0.6352	NPC168209
Remote Similarity	0.6305	NPC34580
Remote Similarity	0.6305	NPC118559
Remote Similarity	0.6305	NPC304307
Remote Similarity	0.6305	NPC187145
Remote Similarity	0.6305	NPC124920
Remote Similarity	0.629	NPC35761
Remote Similarity	0.6286	NPC250178
Remote Similarity	0.6286	NPC308906
Remote Similarity	0.6285	NPC245055
Remote Similarity	0.6285	NPC208898
Remote Similarity	0.628	NPC100547
Remote Similarity	0.6269	NPC9729
Remote Similarity	0.626	NPC272549
Remote Similarity	0.6255	NPC223409
Remote Similarity	0.6255	NPC322135
Remote Similarity	0.6255	NPC95240
Remote Similarity	0.6245	NPC51854
Remote Similarity	0.624	NPC261251
Remote Similarity	0.6235	NPC470502
Remote Similarity	0.623	NPC14288
Remote Similarity	0.623	NPC160666
Remote Similarity	0.622	NPC48317
Remote Similarity	0.6215	NPC237978
Remote Similarity	0.6206	NPC54803
Remote Similarity	0.6206	NPC321592
Remote Similarity	0.62	NPC214142
Remote Similarity	0.6185	NPC470503
Remote Similarity	0.6181	NPC284888
Remote Similarity	0.6157	NPC174489
Remote Similarity	0.6157	NPC223223
Remote Similarity	0.6145	NPC470501
Remote Similarity	0.6109	NPC26641
Remote Similarity	0.6094	NPC471448
Remote Similarity	0.6089	NPC136924
Remote Similarity	0.6085	NPC82472
Remote Similarity	0.6083	NPC156311
Remote Similarity	0.6082	NPC216369
Remote Similarity	0.6079	NPC271792
Remote Similarity	0.6078	NPC200553
Remote Similarity	0.607	NPC162002
Remote Similarity	0.6062	NPC37152
Remote Similarity	0.6056	NPC130570
Remote Similarity	0.6053	NPC144114
Remote Similarity	0.6051	NPC77101
Remote Similarity	0.6048	NPC303658
Remote Similarity	0.6048	NPC467439
Remote Similarity	0.6047	NPC184225
Remote Similarity	0.6034	NPC246591
Remote Similarity	0.6024	NPC471762
Remote Similarity	0.6024	NPC194740
Remote Similarity	0.6024	NPC66777
Remote Similarity	0.6023	NPC470784
Remote Similarity	0.6019	NPC308571
Remote Similarity	0.6016	NPC46970
Remote Similarity	0.6009	NPC233926
Remote Similarity	0.6	NPC247980
Remote Similarity	0.6	NPC323969
Remote Similarity	0.5991	NPC96275
Remote Similarity	0.5985	NPC184680
Remote Similarity	0.5975	NPC223427
Remote Similarity	0.5968	NPC74969
Remote Similarity	0.5962	NPC470785
Remote Similarity	0.5958	NPC98685
Remote Similarity	0.5953	NPC279189
Remote Similarity	0.5952	NPC220851
Remote Similarity	0.5948	NPC259071
Remote Similarity	0.5948	NPC77435
Remote Similarity	0.5945	NPC47672
Remote Similarity	0.5944	NPC223189
Remote Similarity	0.5934	NPC475085
Remote Similarity	0.5934	NPC291535
Remote Similarity	0.5934	NPC475112
Remote Similarity	0.5934	NPC295898
Remote Similarity	0.5933	NPC314882
Remote Similarity	0.5931	NPC477254
Remote Similarity	0.5926	NPC76412
Remote Similarity	0.5922	NPC323244
Remote Similarity	0.5922	NPC157931
Remote Similarity	0.5918	NPC209769
Remote Similarity	0.5917	NPC473450
Remote Similarity	0.5915	NPC78530
Remote Similarity	0.5907	NPC80514
Remote Similarity	0.5904	NPC322064
Remote Similarity	0.5904	NPC478006
Remote Similarity	0.59	NPC131486
Remote Similarity	0.5899	NPC258222
Remote Similarity	0.5882	NPC319232
Remote Similarity	0.5882	NPC24370
Remote Similarity	0.588	NPC472066
Remote Similarity	0.588	NPC472067
Remote Similarity	0.588	NPC472031
Remote Similarity	0.588	NPC305984
Remote Similarity	0.5875	NPC326363
Remote Similarity	0.5873	NPC128115
Remote Similarity	0.5872	NPC469711
Remote Similarity	0.5871	NPC477796
Remote Similarity	0.5871	NPC477795
Remote Similarity	0.5871	NPC477806
Remote Similarity	0.5871	NPC477805
Remote Similarity	0.587	NPC478009
Remote Similarity	0.5869	NPC323752
Remote Similarity	0.5866	NPC167908
Remote Similarity	0.5865	NPC472068
Remote Similarity	0.5865	NPC227953
Remote Similarity	0.5862	NPC28945
Remote Similarity	0.5859	NPC257851
Remote Similarity	0.5858	NPC181081
Remote Similarity	0.5854	NPC80596
Remote Similarity	0.585	NPC17305
Remote Similarity	0.5848	NPC117980
Remote Similarity	0.5844	NPC477891
Remote Similarity	0.5843	NPC125597
Remote Similarity	0.5841	NPC470472
Remote Similarity	0.584	NPC274982
Remote Similarity	0.584	NPC202866
Remote Similarity	0.584	NPC474183
Remote Similarity	0.5837	NPC235194
Remote Similarity	0.5833	NPC193267
Remote Similarity	0.5833	NPC213530
Remote Similarity	0.5833	NPC296085
Remote Similarity	0.583	NPC328924
Remote Similarity	0.583	NPC11464
Remote Similarity	0.5823	NPC471080
Remote Similarity	0.5823	NPC266931
Remote Similarity	0.5823	NPC469592
Remote Similarity	0.5817	NPC477588
Remote Similarity	0.5817	NPC477586
Remote Similarity	0.5817	NPC477590
Remote Similarity	0.5817	NPC477585
Remote Similarity	0.5817	NPC12100
Remote Similarity	0.5809	NPC63109
Remote Similarity	0.5808	NPC323198
Remote Similarity	0.5802	NPC128877
Remote Similarity	0.5798	NPC475190
Remote Similarity	0.5797	NPC474087
Remote Similarity	0.5794	NPC475736
Remote Similarity	0.5794	NPC469594
Remote Similarity	0.5792	NPC243834
Remote Similarity	0.5792	NPC70956
Remote Similarity	0.5789	NPC208060
Remote Similarity	0.5789	NPC470504
Remote Similarity	0.5788	NPC150447
Remote Similarity	0.5787	NPC473317
Remote Similarity	0.5787	NPC477532
Remote Similarity	0.5785	NPC325976
Remote Similarity	0.5781	NPC248822
Remote Similarity	0.5778	NPC189079
Remote Similarity	0.5776	NPC315467
Remote Similarity	0.5774	NPC171393
Remote Similarity	0.5774	NPC295452
Remote Similarity	0.5772	NPC270918
Remote Similarity	0.5771	NPC255110
Remote Similarity	0.5767	NPC135349
Remote Similarity	0.5766	NPC85273
Remote Similarity	0.5765	NPC280272
Remote Similarity	0.5764	NPC165285
Remote Similarity	0.576	NPC71629
Remote Similarity	0.5758	NPC298981
Remote Similarity	0.5758	NPC471614
Remote Similarity	0.5758	NPC473462
Remote Similarity	0.5758	NPC110454
Remote Similarity	0.5758	NPC207819
Remote Similarity	0.5758	NPC126128
Remote Similarity	0.5756	NPC324149
Remote Similarity	0.5755	NPC478010
Remote Similarity	0.5753	NPC109968
Remote Similarity	0.5751	NPC214188
Remote Similarity	0.5751	NPC74618
Remote Similarity	0.5751	NPC475746
Remote Similarity	0.5751	NPC301941
Remote Similarity	0.575	NPC222018
Remote Similarity	0.575	NPC473053
Remote Similarity	0.5748	NPC474128
Remote Similarity	0.5746	NPC477255
Remote Similarity	0.5744	NPC18487
Remote Similarity	0.5741	NPC133609
Remote Similarity	0.5741	NPC285343
Remote Similarity	0.5741	NPC477589
Remote Similarity	0.5741	NPC477587
Remote Similarity	0.5741	NPC56271
Remote Similarity	0.5737	NPC50511
Remote Similarity	0.5736	NPC473185
Remote Similarity	0.5735	NPC470471
Remote Similarity	0.5732	NPC476106
Remote Similarity	0.573	NPC78609
Remote Similarity	0.5726	NPC471561
Remote Similarity	0.5726	NPC469589

Drug Structure

NPD4847 OpenBabel08211706322D 33 36 0 0 0 0 0 0 0 0999 V2000 -7.8988 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.5055 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 -3.5686 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 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 4.2807 -2.6943 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 0.7509 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 -1.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 2.0055 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 -2.7026 -1.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 -0.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 20 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 28 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 29 2 0 0 0 0 22 26 2 0 0 0 0 22 31 1 0 0 0 0 25 32 1 0 0 0 0 27 31 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008148
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	542.94
ALogP	0.3859
MLogP	2.89
XLogP	5.897
HDA	3
HBD	2
Rotatable Bonds	10
TPSA	97.48
RO5 Violation	1