NPASS drugs

Drug Information

Drug ID:	NPD7189
Drug Name:	R-102557
Molecular Formula:	C29H29F6N3O4S
Canonical SMILES:	Fc1ccc(c(c1)F)[C@]([C@H](S[C@@H]1CO[C@H](OC1)/C=C/C=C/c1ccc(cc1)OCC(C(F)F)(F)F)C)(Cn1cncn1)O
Standard InCHI:	InChI=1S/C29H29F6N3O4S/c1-19(28(39,15-38-18-36-17-37-38)24-11-8-21(30)12-25(24)31)43-23-13-40-26(41-14-23)5-3-2-4-20-6-9-22(10-7-20)42-16-29(34,35)27(32)33/h2-12,17-19,23,26-27,39H,13-16H2,1H3/b4-2+,5-3+/t19-,23-,26-,28-/m1/s1
Standard InCHIKey:	CLINAPYUTVBIPZ-PLIXZCSPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7189

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	243
0.1-0.2	1405
0.2-0.3	7980
0.3-0.4	5925
0.4-0.5	11042
0.5-0.6	4261
0.6-0.7	34
0.7-0.8	0
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
Remote Similarity	0.6364	NPC475998
Remote Similarity	0.6349	NPC63628
Remote Similarity	0.6349	NPC178466
Remote Similarity	0.625	NPC245974
Remote Similarity	0.6243	NPC123761
Remote Similarity	0.623	NPC247298
Remote Similarity	0.619	NPC189724
Remote Similarity	0.619	NPC83289
Remote Similarity	0.619	NPC212850
Remote Similarity	0.6183	NPC228206
Remote Similarity	0.6154	NPC114659
Remote Similarity	0.6154	NPC139699
Remote Similarity	0.615	NPC22014
Remote Similarity	0.615	NPC237227
Remote Similarity	0.6141	NPC477805
Remote Similarity	0.6141	NPC477806
Remote Similarity	0.6141	NPC477795
Remote Similarity	0.6141	NPC477796
Remote Similarity	0.614	NPC280638
Remote Similarity	0.6138	NPC36434
Remote Similarity	0.6124	NPC263835
Remote Similarity	0.6114	NPC313414
Remote Similarity	0.6105	NPC298821
Remote Similarity	0.6062	NPC161155
Remote Similarity	0.6062	NPC136951
Remote Similarity	0.6062	NPC97004
Remote Similarity	0.6034	NPC321133
Remote Similarity	0.6031	NPC97282
Remote Similarity	0.603	NPC187028
Remote Similarity	0.603	NPC305700
Remote Similarity	0.603	NPC18249
Remote Similarity	0.603	NPC140915
Remote Similarity	0.603	NPC10221
Remote Similarity	0.603	NPC197741
Remote Similarity	0.599	NPC195814
Remote Similarity	0.5989	NPC328267
Remote Similarity	0.5978	NPC43275
Remote Similarity	0.5971	NPC252960
Remote Similarity	0.5962	NPC149571
Remote Similarity	0.5956	NPC62101
Remote Similarity	0.5956	NPC95733
Remote Similarity	0.595	NPC292003
Remote Similarity	0.5947	NPC242923
Remote Similarity	0.5926	NPC215037
Remote Similarity	0.5924	NPC29477
Remote Similarity	0.5904	NPC471953
Remote Similarity	0.5902	NPC211218
Remote Similarity	0.5902	NPC218614
Remote Similarity	0.5897	NPC46092
Remote Similarity	0.5888	NPC277857
Remote Similarity	0.5888	NPC115144
Remote Similarity	0.5876	NPC5155
Remote Similarity	0.5867	NPC129417
Remote Similarity	0.5867	NPC283995
Remote Similarity	0.5867	NPC189908
Remote Similarity	0.5867	NPC470235
Remote Similarity	0.5865	NPC474881
Remote Similarity	0.586	NPC329731
Remote Similarity	0.5859	NPC470935
Remote Similarity	0.5859	NPC471032
Remote Similarity	0.5855	NPC183781
Remote Similarity	0.5854	NPC254700
Remote Similarity	0.5846	NPC472353
Remote Similarity	0.5842	NPC150670
Remote Similarity	0.5838	NPC18979
Remote Similarity	0.5833	NPC254610
Remote Similarity	0.5833	NPC193528
Remote Similarity	0.582	NPC274732
Remote Similarity	0.582	NPC471614
Remote Similarity	0.582	NPC470392
Remote Similarity	0.5816	NPC470950
Remote Similarity	0.5816	NPC185307
Remote Similarity	0.5815	NPC255253
Remote Similarity	0.5808	NPC112861
Remote Similarity	0.5805	NPC4304
Remote Similarity	0.5801	NPC256369
Remote Similarity	0.5795	NPC108674
Remote Similarity	0.5792	NPC160666
Remote Similarity	0.5792	NPC56635
Remote Similarity	0.5787	NPC4910
Remote Similarity	0.5787	NPC145304
Remote Similarity	0.5784	NPC287429
Remote Similarity	0.5782	NPC2314
Remote Similarity	0.5781	NPC79957
Remote Similarity	0.578	NPC477526
Remote Similarity	0.5779	NPC475959
Remote Similarity	0.5771	NPC474560
Remote Similarity	0.5769	NPC90984
Remote Similarity	0.5767	NPC275950
Remote Similarity	0.5765	NPC476356
Remote Similarity	0.5765	NPC246947
Remote Similarity	0.5758	NPC22150
Remote Similarity	0.5758	NPC476301
Remote Similarity	0.5758	NPC469586
Remote Similarity	0.5758	NPC279298
Remote Similarity	0.5758	NPC43508
Remote Similarity	0.5758	NPC38041
Remote Similarity	0.5756	NPC111485
Remote Similarity	0.5751	NPC12100
Remote Similarity	0.5751	NPC214988
Remote Similarity	0.575	NPC211296
Remote Similarity	0.5749	NPC233650
Remote Similarity	0.5745	NPC147247
Remote Similarity	0.5745	NPC246974
Remote Similarity	0.5744	NPC204546
Remote Similarity	0.5737	NPC476345
Remote Similarity	0.5737	NPC162801
Remote Similarity	0.5735	NPC477640
Remote Similarity	0.5735	NPC470739
Remote Similarity	0.5735	NPC225597
Remote Similarity	0.5722	NPC87777
Remote Similarity	0.5722	NPC262328
Remote Similarity	0.5721	NPC470936
Remote Similarity	0.5721	NPC232514
Remote Similarity	0.5721	NPC276944
Remote Similarity	0.5721	NPC238530
Remote Similarity	0.5721	NPC144314
Remote Similarity	0.5721	NPC134858
Remote Similarity	0.5714	NPC472711
Remote Similarity	0.5714	NPC158148
Remote Similarity	0.5714	NPC82533
Remote Similarity	0.5714	NPC266176
Remote Similarity	0.5714	NPC470706
Remote Similarity	0.5714	NPC475686
Remote Similarity	0.5714	NPC58766
Remote Similarity	0.5714	NPC290759
Remote Similarity	0.5708	NPC474902
Remote Similarity	0.5707	NPC471667
Remote Similarity	0.5707	NPC217635
Remote Similarity	0.5707	NPC84181
Remote Similarity	0.5707	NPC79429
Remote Similarity	0.5707	NPC13005
Remote Similarity	0.5707	NPC471063
Remote Similarity	0.5701	NPC184933
Remote Similarity	0.5701	NPC59827
Remote Similarity	0.57	NPC39657
Remote Similarity	0.57	NPC247251
Remote Similarity	0.57	NPC224674
Remote Similarity	0.57	NPC31325
Remote Similarity	0.57	NPC193473
Remote Similarity	0.57	NPC15956
Remote Similarity	0.57	NPC213074
Remote Similarity	0.57	NPC114505
Remote Similarity	0.57	NPC275284
Remote Similarity	0.5699	NPC184938
Remote Similarity	0.5699	NPC101624
Remote Similarity	0.5699	NPC307682
Remote Similarity	0.5695	NPC50548
Remote Similarity	0.5693	NPC475224
Remote Similarity	0.5693	NPC98624
Remote Similarity	0.5692	NPC168861
Remote Similarity	0.5691	NPC251571
Remote Similarity	0.5691	NPC191302
Remote Similarity	0.5691	NPC157740
Remote Similarity	0.5691	NPC99798
Remote Similarity	0.5691	NPC198798
Remote Similarity	0.5687	NPC474475
Remote Similarity	0.5686	NPC76079
Remote Similarity	0.5686	NPC87363
Remote Similarity	0.5685	NPC302506
Remote Similarity	0.5685	NPC60249
Remote Similarity	0.5684	NPC181079
Remote Similarity	0.5684	NPC173308
Remote Similarity	0.5684	NPC114102
Remote Similarity	0.5683	NPC41801
Remote Similarity	0.5681	NPC49353
Remote Similarity	0.5678	NPC132771
Remote Similarity	0.5677	NPC169973
Remote Similarity	0.5677	NPC85435
Remote Similarity	0.5677	NPC284855
Remote Similarity	0.5677	NPC25821
Remote Similarity	0.5677	NPC282477
Remote Similarity	0.5676	NPC471314
Remote Similarity	0.5676	NPC471315
Remote Similarity	0.5676	NPC149962
Remote Similarity	0.5676	NPC476142
Remote Similarity	0.5674	NPC314213
Remote Similarity	0.5672	NPC258222
Remote Similarity	0.567	NPC160607
Remote Similarity	0.567	NPC41473
Remote Similarity	0.567	NPC312770
Remote Similarity	0.567	NPC14600
Remote Similarity	0.567	NPC204848
Remote Similarity	0.567	NPC469383
Remote Similarity	0.5668	NPC470510
Remote Similarity	0.5667	NPC150879
Remote Similarity	0.5667	NPC210140
Remote Similarity	0.5665	NPC26601
Remote Similarity	0.5663	NPC275150
Remote Similarity	0.5661	NPC471306
Remote Similarity	0.5661	NPC39064
Remote Similarity	0.5661	NPC471321
Remote Similarity	0.5661	NPC47283
Remote Similarity	0.566	NPC467439
Remote Similarity	0.5657	NPC81638
Remote Similarity	0.5657	NPC473044
Remote Similarity	0.5657	NPC477898
Remote Similarity	0.5656	NPC24260
Remote Similarity	0.5654	NPC118114
Remote Similarity	0.5654	NPC214869

Drug Structure

NPD7189 OpenBabel08211711362D 44 47 0 0 1 0 0 0 0 0999 V2000 0.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.7321 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 -0.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6603 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8564 4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9904 5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 5.1962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 3.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 5.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 6.0981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4904 6.0981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 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 -0.8660 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 5.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 20 1 0 0 0 0 6 9 1 0 0 0 0 6 20 2 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 21 2 0 0 0 0 12 25 1 0 0 0 0 13 23 1 0 0 0 0 13 40 1 0 0 0 0 14 23 1 0 0 0 0 14 41 1 0 0 0 0 15 38 1 0 0 0 0 16 29 1 0 0 0 0 16 42 1 0 0 0 0 17 36 1 0 0 0 0 17 37 2 0 0 0 0 18 36 2 0 0 0 0 18 38 1 0 0 0 0 19 1 1 1 0 0 0 19 28 1 0 0 0 0 19 43 1 0 0 0 0 21 30 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 1 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 26 5 1 6 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 15 1 6 0 0 0 28 39 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 37 38 1 0 0 0 0 39 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001853
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	629.18
ALogP	2.5158
MLogP	3.11
XLogP	7.33
HDA	6
HBD	1
Rotatable Bonds	21
TPSA	103.93
RO5 Violation	2