NPASS drugs

Drug Information

Drug ID:	NPD3370
Drug Name:
Molecular Formula:	C19H20F3IN2O5S
Canonical SMILES:	OC[C@H](CC1(CC1)S(=O)(=O)Nc1c(OC)cc(c(c1Nc1ccc(cc1F)I)F)F)O
Standard InCHI:	InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1
Standard InCHIKey:	RDSACQWTXKSHJT-NSHDSACASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3370

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	221
0.1-0.2	2598
0.2-0.3	10343
0.3-0.4	5193
0.4-0.5	10936
0.5-0.6	1554
0.6-0.7	44
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	0.7268	NPC473432
Remote Similarity	0.6791	NPC73280
Remote Similarity	0.6718	NPC110741
Remote Similarity	0.6667	NPC118776
Remote Similarity	0.6543	NPC1527
Remote Similarity	0.652	NPC111492
Remote Similarity	0.649	NPC308392
Remote Similarity	0.6473	NPC471736
Remote Similarity	0.6415	NPC226914
Remote Similarity	0.6378	NPC315257
Remote Similarity	0.6324	NPC314948
Remote Similarity	0.6277	NPC285635
Remote Similarity	0.6269	NPC474059
Remote Similarity	0.6244	NPC478049
Remote Similarity	0.6218	NPC258773
Remote Similarity	0.6202	NPC470586
Remote Similarity	0.6186	NPC471080
Remote Similarity	0.6186	NPC469592
Remote Similarity	0.6176	NPC315632
Remote Similarity	0.6147	NPC469594
Remote Similarity	0.6133	NPC168750
Remote Similarity	0.6119	NPC262725
Remote Similarity	0.6117	NPC10875
Remote Similarity	0.6117	NPC10730
Remote Similarity	0.6114	NPC473422
Remote Similarity	0.6111	NPC314113
Remote Similarity	0.6089	NPC476475
Remote Similarity	0.6075	NPC477160
Remote Similarity	0.6073	NPC79911
Remote Similarity	0.6057	NPC473987
Remote Similarity	0.6051	NPC310894
Remote Similarity	0.6042	NPC139506
Remote Similarity	0.6042	NPC292143
Remote Similarity	0.604	NPC314573
Remote Similarity	0.603	NPC70092
Remote Similarity	0.6029	NPC128823
Remote Similarity	0.6021	NPC120798
Remote Similarity	0.6011	NPC260601
Remote Similarity	0.601	NPC299582
Remote Similarity	0.601	NPC220560
Remote Similarity	0.601	NPC243834
Remote Similarity	0.601	NPC472191
Remote Similarity	0.601	NPC70956
Remote Similarity	0.6	NPC25897
Remote Similarity	0.6	NPC469589
Remote Similarity	0.598	NPC477186
Remote Similarity	0.5962	NPC87714
Remote Similarity	0.596	NPC168153
Remote Similarity	0.596	NPC290069
Remote Similarity	0.5952	NPC18487
Remote Similarity	0.5941	NPC62069
Remote Similarity	0.5939	NPC225381
Remote Similarity	0.5935	NPC476106
Remote Similarity	0.5924	NPC315957
Remote Similarity	0.5913	NPC230313
Remote Similarity	0.5913	NPC243626
Remote Similarity	0.5911	NPC42591
Remote Similarity	0.5909	NPC95898
Remote Similarity	0.5904	NPC264782
Remote Similarity	0.5902	NPC476462
Remote Similarity	0.5901	NPC473179
Remote Similarity	0.5897	NPC124300
Remote Similarity	0.5895	NPC206372
Remote Similarity	0.5895	NPC203424
Remote Similarity	0.5894	NPC79213
Remote Similarity	0.5885	NPC301163
Remote Similarity	0.588	NPC475910
Remote Similarity	0.5879	NPC47986
Remote Similarity	0.5879	NPC194724
Remote Similarity	0.5873	NPC219383
Remote Similarity	0.5872	NPC291609
Remote Similarity	0.5869	NPC135887
Remote Similarity	0.5869	NPC199277
Remote Similarity	0.5869	NPC66815
Remote Similarity	0.5865	NPC279401
Remote Similarity	0.5865	NPC79293
Remote Similarity	0.5864	NPC112766
Remote Similarity	0.5862	NPC84478
Remote Similarity	0.586	NPC246140
Remote Similarity	0.586	NPC473769
Remote Similarity	0.586	NPC195787
Remote Similarity	0.5859	NPC110151
Remote Similarity	0.5858	NPC323948
Remote Similarity	0.5857	NPC161804
Remote Similarity	0.5854	NPC469830
Remote Similarity	0.585	NPC283152
Remote Similarity	0.5848	NPC41801
Remote Similarity	0.5845	NPC203168
Remote Similarity	0.5842	NPC36168
Remote Similarity	0.5841	NPC122886
Remote Similarity	0.5841	NPC223427
Remote Similarity	0.5841	NPC473460
Remote Similarity	0.5839	NPC256838
Remote Similarity	0.5833	NPC469428
Remote Similarity	0.5826	NPC219664
Remote Similarity	0.5826	NPC474366
Remote Similarity	0.5825	NPC57105
Remote Similarity	0.5825	NPC72291
Remote Similarity	0.5823	NPC310618
Remote Similarity	0.5821	NPC287152
Remote Similarity	0.5818	NPC9336
Remote Similarity	0.5814	NPC14339
Remote Similarity	0.5805	NPC316756
Remote Similarity	0.5803	NPC160931
Remote Similarity	0.5803	NPC37205
Remote Similarity	0.5794	NPC291535
Remote Similarity	0.5794	NPC475085
Remote Similarity	0.5794	NPC475112
Remote Similarity	0.5789	NPC184161
Remote Similarity	0.5778	NPC297584
Remote Similarity	0.5775	NPC121772
Remote Similarity	0.5773	NPC127996
Remote Similarity	0.5773	NPC231862
Remote Similarity	0.5769	NPC22476
Remote Similarity	0.5765	NPC70172
Remote Similarity	0.576	NPC193777
Remote Similarity	0.5759	NPC26872
Remote Similarity	0.5759	NPC76213
Remote Similarity	0.5759	NPC277669
Remote Similarity	0.5755	NPC100863
Remote Similarity	0.5755	NPC72211
Remote Similarity	0.5754	NPC313466
Remote Similarity	0.5751	NPC26850
Remote Similarity	0.5751	NPC70549
Remote Similarity	0.5749	NPC242928
Remote Similarity	0.5748	NPC214368
Remote Similarity	0.5747	NPC217903
Remote Similarity	0.5744	NPC85651
Remote Similarity	0.5744	NPC177404
Remote Similarity	0.5741	NPC470930
Remote Similarity	0.5737	NPC60538
Remote Similarity	0.5737	NPC207824
Remote Similarity	0.5735	NPC314659
Remote Similarity	0.5733	NPC473182
Remote Similarity	0.5733	NPC132642
Remote Similarity	0.573	NPC204546
Remote Similarity	0.5728	NPC33902
Remote Similarity	0.5728	NPC241263
Remote Similarity	0.5728	NPC276674
Remote Similarity	0.5727	NPC471532
Remote Similarity	0.5726	NPC184680
Remote Similarity	0.5722	NPC208022
Remote Similarity	0.5721	NPC473185
Remote Similarity	0.5721	NPC288759
Remote Similarity	0.5721	NPC189661
Remote Similarity	0.5714	NPC166169
Remote Similarity	0.5714	NPC303658
Remote Similarity	0.5714	NPC328267
Remote Similarity	0.5714	NPC134702
Remote Similarity	0.5714	NPC118511
Remote Similarity	0.5708	NPC209769
Remote Similarity	0.5707	NPC204156
Remote Similarity	0.5707	NPC469829
Remote Similarity	0.5707	NPC302235
Remote Similarity	0.5707	NPC320394
Remote Similarity	0.5702	NPC470785
Remote Similarity	0.5702	NPC470784
Remote Similarity	0.5701	NPC329747
Remote Similarity	0.5701	NPC119722
Remote Similarity	0.5701	NPC127178
Remote Similarity	0.5701	NPC116178
Remote Similarity	0.5699	NPC2295
Remote Similarity	0.5699	NPC477564
Remote Similarity	0.5692	NPC306366
Remote Similarity	0.5689	NPC213530
Remote Similarity	0.5689	NPC193267
Remote Similarity	0.5688	NPC212123
Remote Similarity	0.5688	NPC478075
Remote Similarity	0.5687	NPC131017
Remote Similarity	0.5686	NPC474798
Remote Similarity	0.5686	NPC219963
Remote Similarity	0.5686	NPC197335
Remote Similarity	0.5686	NPC161887
Remote Similarity	0.5685	NPC204179
Remote Similarity	0.5685	NPC24954
Remote Similarity	0.5682	NPC25961
Remote Similarity	0.568	NPC473007
Remote Similarity	0.5679	NPC311660
Remote Similarity	0.5676	NPC321166
Remote Similarity	0.5674	NPC232727
Remote Similarity	0.5673	NPC320088
Remote Similarity	0.5668	NPC301292
Remote Similarity	0.5668	NPC313112
Remote Similarity	0.5667	NPC114039
Remote Similarity	0.5667	NPC206109
Remote Similarity	0.5667	NPC473004
Remote Similarity	0.5665	NPC316161
Remote Similarity	0.5663	NPC255721
Remote Similarity	0.566	NPC473183
Remote Similarity	0.566	NPC70259
Remote Similarity	0.5657	NPC127362
Remote Similarity	0.5657	NPC471652
Remote Similarity	0.5657	NPC314861
Remote Similarity	0.5657	NPC19555
Remote Similarity	0.5656	NPC218303
Remote Similarity	0.5652	NPC318591
Remote Similarity	0.5652	NPC231163
Remote Similarity	0.565	NPC136112
Remote Similarity	0.565	NPC176113
Remote Similarity	0.565	NPC320242

Drug Structure

NPD3370 OpenBabel08211703112D 35 37 0 0 1 0 0 0 0 0999 V2000 0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 23 1 0 0 0 0 11 8 1 6 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 19 31 1 0 0 0 0 24 32 1 0 0 0 0 25 31 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 31 2 0 0 0 0 29 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002507
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44182295
ChEBI
CAS Number

Drug Properties

Molecular Weight	572.01
ALogP	0.973
MLogP	2.23
XLogP	2.773
HDA	6
HBD	4
Rotatable Bonds	16
TPSA	116.27
RO5 Violation	0