NPASS drugs

Drug Information

Drug ID:	NPD6067
Drug Name:	RPR-106541
Molecular Formula:	C24H34F2O4S
Canonical SMILES:	CCC[C@@H]1O[C@H]2[C@](O1)(SC)[C@@]1([C@@H](C2)[C@@H]2C[C@H](F)C3=CC(=O)CC[C@@]3([C@]2([C@H](C1)O)F)C)C
Standard InCHI:	InChI=1S/C24H34F2O4S/c1-5-6-20-29-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,30-20)31-4/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3/t14-,15-,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
Standard InCHIKey:	QGBIFMJAQARMNQ-QISPFCDLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6067

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	161
0.1-0.2	1058
0.2-0.3	3730
0.3-0.4	8092
0.4-0.5	8656
0.5-0.6	4708
0.6-0.7	4014
0.7-0.8	467
0.8-0.85	4
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	0.8235	NPC178981
Intermediate Similarity	0.8083	NPC260665
Intermediate Similarity	0.8017	NPC477580
Intermediate Similarity	0.8	NPC313528
Intermediate Similarity	0.7917	NPC269466
Intermediate Similarity	0.7863	NPC100955
Intermediate Similarity	0.7863	NPC121566
Intermediate Similarity	0.7833	NPC101450
Intermediate Similarity	0.7833	NPC163314
Intermediate Similarity	0.7797	NPC63023
Intermediate Similarity	0.7797	NPC95243
Intermediate Similarity	0.7787	NPC477944
Intermediate Similarity	0.7787	NPC471173
Intermediate Similarity	0.7787	NPC471627
Intermediate Similarity	0.7674	NPC174367
Intermediate Similarity	0.7674	NPC47113
Intermediate Similarity	0.7661	NPC302471
Intermediate Similarity	0.7661	NPC244127
Intermediate Similarity	0.7647	NPC470309
Intermediate Similarity	0.7603	NPC246205
Intermediate Similarity	0.7597	NPC473505
Intermediate Similarity	0.7581	NPC471398
Intermediate Similarity	0.7581	NPC74727
Intermediate Similarity	0.7578	NPC28532
Intermediate Similarity	0.7544	NPC111015
Intermediate Similarity	0.7542	NPC22388
Intermediate Similarity	0.7541	NPC52241
Intermediate Similarity	0.7541	NPC154856
Intermediate Similarity	0.7541	NPC470065
Intermediate Similarity	0.7541	NPC475317
Intermediate Similarity	0.7521	NPC258323
Intermediate Similarity	0.75	NPC187159
Intermediate Similarity	0.75	NPC476672
Intermediate Similarity	0.75	NPC476675
Intermediate Similarity	0.748	NPC285410
Intermediate Similarity	0.748	NPC161065
Intermediate Similarity	0.748	NPC250481
Intermediate Similarity	0.748	NPC263827
Intermediate Similarity	0.748	NPC161738
Intermediate Similarity	0.7479	NPC140723
Intermediate Similarity	0.7442	NPC475431
Intermediate Similarity	0.744	NPC475163
Intermediate Similarity	0.744	NPC326542
Intermediate Similarity	0.7438	NPC293512
Intermediate Similarity	0.7436	NPC5358
Intermediate Similarity	0.7436	NPC216260
Intermediate Similarity	0.7424	NPC311534
Intermediate Similarity	0.7422	NPC476670
Intermediate Similarity	0.7422	NPC241192
Intermediate Similarity	0.7422	NPC471406
Intermediate Similarity	0.7419	NPC477253
Intermediate Similarity	0.7419	NPC130427
Intermediate Similarity	0.7419	NPC210420
Intermediate Similarity	0.7419	NPC471967
Intermediate Similarity	0.7419	NPC474265
Intermediate Similarity	0.7419	NPC207251
Intermediate Similarity	0.7417	NPC472227
Intermediate Similarity	0.7417	NPC222161
Intermediate Similarity	0.7417	NPC472228
Intermediate Similarity	0.7417	NPC31430
Intermediate Similarity	0.7417	NPC85593
Intermediate Similarity	0.7402	NPC475632
Intermediate Similarity	0.7402	NPC239293
Intermediate Similarity	0.7402	NPC86020
Intermediate Similarity	0.7398	NPC129340
Intermediate Similarity	0.7385	NPC27363
Intermediate Similarity	0.7381	NPC49492
Intermediate Similarity	0.7381	NPC266728
Intermediate Similarity	0.7377	NPC272576
Intermediate Similarity	0.7377	NPC473288
Intermediate Similarity	0.7377	NPC295389
Intermediate Similarity	0.7373	NPC324598
Intermediate Similarity	0.7364	NPC249553
Intermediate Similarity	0.7364	NPC476544
Intermediate Similarity	0.7364	NPC476545
Intermediate Similarity	0.7364	NPC182900
Intermediate Similarity	0.7364	NPC476543
Intermediate Similarity	0.736	NPC52634
Intermediate Similarity	0.736	NPC62696
Intermediate Similarity	0.736	NPC293038
Intermediate Similarity	0.7355	NPC26798
Intermediate Similarity	0.7355	NPC210178
Intermediate Similarity	0.7348	NPC305496
Intermediate Similarity	0.7348	NPC42399
Intermediate Similarity	0.7344	NPC319570
Intermediate Similarity	0.7344	NPC197003
Intermediate Similarity	0.7344	NPC190939
Intermediate Similarity	0.7333	NPC475701
Intermediate Similarity	0.7328	NPC108141
Intermediate Similarity	0.7328	NPC476674
Intermediate Similarity	0.7328	NPC475194
Intermediate Similarity	0.7317	NPC265655
Intermediate Similarity	0.7308	NPC15918
Intermediate Similarity	0.7308	NPC169816
Intermediate Similarity	0.7308	NPC305771
Intermediate Similarity	0.7308	NPC94072
Intermediate Similarity	0.7302	NPC474557
Intermediate Similarity	0.7302	NPC102088
Intermediate Similarity	0.7302	NPC165439
Intermediate Similarity	0.7302	NPC473882
Intermediate Similarity	0.7293	NPC69273
Intermediate Similarity	0.7293	NPC293623
Intermediate Similarity	0.7293	NPC473888
Intermediate Similarity	0.7293	NPC168899
Intermediate Similarity	0.7288	NPC70733
Intermediate Similarity	0.7288	NPC56071
Intermediate Similarity	0.7287	NPC470312
Intermediate Similarity	0.7287	NPC475187
Intermediate Similarity	0.7273	NPC250556
Intermediate Similarity	0.7273	NPC474464
Intermediate Similarity	0.7273	NPC469750
Intermediate Similarity	0.7266	NPC473617
Intermediate Similarity	0.7266	NPC473828
Intermediate Similarity	0.7258	NPC27551
Intermediate Similarity	0.7258	NPC6206
Intermediate Similarity	0.7258	NPC474567
Intermediate Similarity	0.7258	NPC114961
Intermediate Similarity	0.7258	NPC197428
Intermediate Similarity	0.7252	NPC256983
Intermediate Similarity	0.7244	NPC279638
Intermediate Similarity	0.7239	NPC471407
Intermediate Similarity	0.7239	NPC473593
Intermediate Similarity	0.7236	NPC469844
Intermediate Similarity	0.7236	NPC469845
Intermediate Similarity	0.7236	NPC195708
Intermediate Similarity	0.7231	NPC202051
Intermediate Similarity	0.7227	NPC154072
Intermediate Similarity	0.7222	NPC144068
Intermediate Similarity	0.7222	NPC962
Intermediate Similarity	0.7222	NPC157441
Intermediate Similarity	0.7222	NPC317210
Intermediate Similarity	0.7222	NPC250109
Intermediate Similarity	0.7222	NPC73455
Intermediate Similarity	0.7222	NPC102619
Intermediate Similarity	0.7222	NPC251309
Intermediate Similarity	0.7222	NPC200944
Intermediate Similarity	0.7218	NPC240070
Intermediate Similarity	0.7218	NPC471356
Intermediate Similarity	0.7218	NPC329784
Intermediate Similarity	0.7218	NPC469757
Intermediate Similarity	0.7218	NPC179412
Intermediate Similarity	0.7218	NPC146456
Intermediate Similarity	0.7218	NPC117702
Intermediate Similarity	0.7218	NPC471357
Intermediate Similarity	0.7213	NPC231530
Intermediate Similarity	0.7213	NPC102352
Intermediate Similarity	0.7213	NPC96377
Intermediate Similarity	0.7213	NPC474015
Intermediate Similarity	0.7213	NPC278628
Intermediate Similarity	0.7213	NPC162033
Intermediate Similarity	0.7209	NPC474179
Intermediate Similarity	0.7209	NPC475834
Intermediate Similarity	0.7209	NPC477071
Intermediate Similarity	0.72	NPC292196
Intermediate Similarity	0.72	NPC197231
Intermediate Similarity	0.72	NPC201992
Intermediate Similarity	0.7197	NPC190846
Intermediate Similarity	0.7197	NPC277191
Intermediate Similarity	0.7188	NPC203862
Intermediate Similarity	0.7188	NPC477252
Intermediate Similarity	0.7188	NPC309433
Intermediate Similarity	0.7185	NPC173347
Intermediate Similarity	0.7185	NPC241008
Intermediate Similarity	0.7177	NPC237503
Intermediate Similarity	0.7177	NPC118225
Intermediate Similarity	0.7177	NPC204407
Intermediate Similarity	0.7177	NPC170221
Intermediate Similarity	0.7177	NPC10064
Intermediate Similarity	0.7177	NPC137917
Intermediate Similarity	0.7177	NPC57362
Intermediate Similarity	0.7177	NPC8431
Intermediate Similarity	0.7177	NPC306746
Intermediate Similarity	0.7177	NPC167383
Intermediate Similarity	0.7176	NPC156789
Intermediate Similarity	0.7165	NPC18547
Intermediate Similarity	0.7165	NPC84949
Intermediate Similarity	0.7165	NPC31354
Intermediate Similarity	0.7165	NPC474906
Intermediate Similarity	0.7165	NPC69576
Intermediate Similarity	0.7165	NPC471633
Intermediate Similarity	0.7155	NPC475255
Intermediate Similarity	0.7154	NPC226642
Intermediate Similarity	0.7154	NPC308459
Intermediate Similarity	0.7154	NPC283849
Intermediate Similarity	0.7154	NPC473538
Intermediate Similarity	0.7154	NPC144854
Intermediate Similarity	0.7154	NPC3316
Intermediate Similarity	0.7154	NPC109973
Intermediate Similarity	0.7153	NPC198361
Intermediate Similarity	0.7143	NPC289312
Intermediate Similarity	0.7143	NPC233003
Intermediate Similarity	0.7143	NPC19888
Intermediate Similarity	0.7143	NPC12046
Intermediate Similarity	0.7143	NPC194951
Intermediate Similarity	0.7143	NPC11252
Intermediate Similarity	0.7132	NPC42670
Intermediate Similarity	0.7132	NPC19124
Intermediate Similarity	0.7132	NPC475913
Intermediate Similarity	0.7132	NPC471855
Intermediate Similarity	0.7131	NPC223741

Drug Structure

NPD6067 OpenBabel08211708292D 32 36 0 0 1 0 0 0 0 0999 V2000 -1.3974 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 -1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -2.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 -2.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -4.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 -3.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -3.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -2.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7916 -2.7464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3904 -3.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -4.1305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5904 -1.3624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6056 -1.3633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9170 0.0956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3901 -2.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9919 -1.3629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5907 -2.2847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1925 -0.9016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5915 -5.0818 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 -1.3347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 -4.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 -0.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 -0.7470 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 1.7885 0.0217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 0.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 27 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 6 0 0 0 15 23 1 1 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 25 1 1 0 0 0 18 23 1 6 0 0 0 18 28 1 0 0 0 0 19 24 1 1 0 0 0 19 29 1 0 0 0 0 20 6 1 1 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 1 0 0 0 22 24 1 1 0 0 0 23 26 1 1 0 0 0 24 30 1 0 0 0 0 24 31 1 6 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016832
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.21
ALogP	0.8517
MLogP	3.33
XLogP	3.504
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	81.06
RO5 Violation	0