NPASS drugs

Drug Information

Drug ID:	NPD8293
Drug Name:	rofleponide
Molecular Formula:	C41H64F2O7
Canonical SMILES:	CCC[C@@H]1O[C@H]2[C@](O1)(C(=O)COC(=O)CCCCCCCCCCCCCCC)[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/C41H64F2O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-36(47)48-27-34(46)41-35(49-37(50-41)19-6-2)25-29-30-24-32(42)31-23-28(44)21-22-38(31,3)40(30,43)33(45)26-39(29,41)4/h23,29-30,32-33,35,37,45H,5-22,24-27H2,1-4H3/t29-,30-,32-,33-,35+,37+,38-,39-,40-,41+/m0/s1
Standard InCHIKey:	IRCYEVZQEUIZIW-NEESCNQASA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8293

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	192
0.1-0.2	1104
0.2-0.3	3409
0.3-0.4	5881
0.4-0.5	9256
0.5-0.6	4811
0.6-0.7	3832
0.7-0.8	2185
0.8-0.85	214
0.85-0.9	5
0.9-0.95	1
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
High Similarity	0.9322	NPC313528
High Similarity	0.878	NPC174367
High Similarity	0.878	NPC47113
High Similarity	0.8595	NPC319570
High Similarity	0.856	NPC42399
High Similarity	0.8547	NPC101450
Intermediate Similarity	0.8492	NPC311534
Intermediate Similarity	0.8487	NPC52634
Intermediate Similarity	0.8487	NPC178981
Intermediate Similarity	0.8443	NPC161065
Intermediate Similarity	0.84	NPC475194
Intermediate Similarity	0.84	NPC177820
Intermediate Similarity	0.84	NPC30188
Intermediate Similarity	0.8374	NPC241192
Intermediate Similarity	0.8374	NPC471406
Intermediate Similarity	0.8372	NPC88668
Intermediate Similarity	0.8361	NPC297179
Intermediate Similarity	0.8359	NPC173347
Intermediate Similarity	0.8346	NPC168899
Intermediate Similarity	0.8346	NPC69273
Intermediate Similarity	0.8346	NPC293623
Intermediate Similarity	0.8333	NPC260665
Intermediate Similarity	0.8333	NPC285091
Intermediate Similarity	0.8333	NPC471627
Intermediate Similarity	0.8333	NPC471173
Intermediate Similarity	0.832	NPC238005
Intermediate Similarity	0.832	NPC1980
Intermediate Similarity	0.832	NPC141196
Intermediate Similarity	0.8308	NPC478069
Intermediate Similarity	0.8305	NPC2766
Intermediate Similarity	0.8295	NPC471855
Intermediate Similarity	0.8268	NPC298841
Intermediate Similarity	0.8268	NPC117702
Intermediate Similarity	0.8268	NPC469757
Intermediate Similarity	0.8268	NPC471357
Intermediate Similarity	0.8268	NPC146456
Intermediate Similarity	0.8264	NPC477580
Intermediate Similarity	0.8254	NPC473255
Intermediate Similarity	0.8254	NPC277191
Intermediate Similarity	0.8254	NPC190846
Intermediate Similarity	0.824	NPC471965
Intermediate Similarity	0.824	NPC28532
Intermediate Similarity	0.8235	NPC235077
Intermediate Similarity	0.822	NPC258323
Intermediate Similarity	0.8217	NPC241008
Intermediate Similarity	0.8211	NPC239293
Intermediate Similarity	0.8205	NPC95243
Intermediate Similarity	0.8205	NPC63023
Intermediate Similarity	0.8197	NPC302471
Intermediate Similarity	0.8197	NPC235539
Intermediate Similarity	0.8197	NPC134869
Intermediate Similarity	0.8197	NPC152199
Intermediate Similarity	0.8189	NPC104427
Intermediate Similarity	0.8189	NPC198714
Intermediate Similarity	0.8182	NPC194100
Intermediate Similarity	0.8182	NPC102619
Intermediate Similarity	0.8182	NPC477944
Intermediate Similarity	0.8175	NPC14617
Intermediate Similarity	0.8175	NPC202666
Intermediate Similarity	0.8175	NPC27363
Intermediate Similarity	0.8175	NPC262199
Intermediate Similarity	0.8175	NPC471961
Intermediate Similarity	0.8175	NPC471964
Intermediate Similarity	0.8168	NPC471234
Intermediate Similarity	0.816	NPC470921
Intermediate Similarity	0.816	NPC42675
Intermediate Similarity	0.8145	NPC258592
Intermediate Similarity	0.8145	NPC178548
Intermediate Similarity	0.814	NPC471352
Intermediate Similarity	0.814	NPC86159
Intermediate Similarity	0.814	NPC469755
Intermediate Similarity	0.814	NPC469753
Intermediate Similarity	0.814	NPC10823
Intermediate Similarity	0.814	NPC70542
Intermediate Similarity	0.814	NPC180079
Intermediate Similarity	0.814	NPC471361
Intermediate Similarity	0.814	NPC251866
Intermediate Similarity	0.814	NPC284406
Intermediate Similarity	0.814	NPC17896
Intermediate Similarity	0.814	NPC471407
Intermediate Similarity	0.814	NPC89514
Intermediate Similarity	0.814	NPC9499
Intermediate Similarity	0.814	NPC6108
Intermediate Similarity	0.814	NPC469751
Intermediate Similarity	0.814	NPC219085
Intermediate Similarity	0.814	NPC469754
Intermediate Similarity	0.814	NPC471360
Intermediate Similarity	0.814	NPC469752
Intermediate Similarity	0.814	NPC471359
Intermediate Similarity	0.814	NPC471358
Intermediate Similarity	0.814	NPC197707
Intermediate Similarity	0.8136	NPC220974
Intermediate Similarity	0.8136	NPC44063
Intermediate Similarity	0.8125	NPC2757
Intermediate Similarity	0.8125	NPC305496
Intermediate Similarity	0.8125	NPC292290
Intermediate Similarity	0.8125	NPC329784
Intermediate Similarity	0.8125	NPC240070
Intermediate Similarity	0.8125	NPC473265
Intermediate Similarity	0.812	NPC100955
Intermediate Similarity	0.812	NPC85593
Intermediate Similarity	0.812	NPC31430
Intermediate Similarity	0.812	NPC121566
Intermediate Similarity	0.8115	NPC18547
Intermediate Similarity	0.8115	NPC471398
Intermediate Similarity	0.8115	NPC116024
Intermediate Similarity	0.8115	NPC474906
Intermediate Similarity	0.811	NPC469841
Intermediate Similarity	0.811	NPC247315
Intermediate Similarity	0.811	NPC473505
Intermediate Similarity	0.811	NPC7850
Intermediate Similarity	0.811	NPC130229
Intermediate Similarity	0.811	NPC471962
Intermediate Similarity	0.811	NPC6615
Intermediate Similarity	0.811	NPC469842
Intermediate Similarity	0.811	NPC471963
Intermediate Similarity	0.8106	NPC171619
Intermediate Similarity	0.8103	NPC22388
Intermediate Similarity	0.8099	NPC130427
Intermediate Similarity	0.8099	NPC280782
Intermediate Similarity	0.8095	NPC222688
Intermediate Similarity	0.8095	NPC131824
Intermediate Similarity	0.8095	NPC249848
Intermediate Similarity	0.8095	NPC107966
Intermediate Similarity	0.8095	NPC40775
Intermediate Similarity	0.8095	NPC216866
Intermediate Similarity	0.8095	NPC235438
Intermediate Similarity	0.8095	NPC156789
Intermediate Similarity	0.8092	NPC247190
Intermediate Similarity	0.8092	NPC469749
Intermediate Similarity	0.8092	NPC116075
Intermediate Similarity	0.8092	NPC475487
Intermediate Similarity	0.8092	NPC32793
Intermediate Similarity	0.8092	NPC146857
Intermediate Similarity	0.8083	NPC470065
Intermediate Similarity	0.8083	NPC163314
Intermediate Similarity	0.8083	NPC42776
Intermediate Similarity	0.808	NPC109973
Intermediate Similarity	0.8067	NPC94529
Intermediate Similarity	0.8067	NPC469845
Intermediate Similarity	0.8065	NPC204552
Intermediate Similarity	0.8065	NPC475632
Intermediate Similarity	0.8065	NPC188667
Intermediate Similarity	0.8065	NPC86020
Intermediate Similarity	0.8065	NPC286347
Intermediate Similarity	0.8062	NPC473888
Intermediate Similarity	0.8062	NPC473620
Intermediate Similarity	0.806	NPC477233
Intermediate Similarity	0.806	NPC477232
Intermediate Similarity	0.8051	NPC196528
Intermediate Similarity	0.8049	NPC49492
Intermediate Similarity	0.8049	NPC207217
Intermediate Similarity	0.8049	NPC266728
Intermediate Similarity	0.8049	NPC243981
Intermediate Similarity	0.8049	NPC270958
Intermediate Similarity	0.8047	NPC93368
Intermediate Similarity	0.8047	NPC250556
Intermediate Similarity	0.8047	NPC273962
Intermediate Similarity	0.8047	NPC469750
Intermediate Similarity	0.8034	NPC140723
Intermediate Similarity	0.8033	NPC202889
Intermediate Similarity	0.8031	NPC235405
Intermediate Similarity	0.8031	NPC228701
Intermediate Similarity	0.8031	NPC30735
Intermediate Similarity	0.8031	NPC281148
Intermediate Similarity	0.8031	NPC160084
Intermediate Similarity	0.803	NPC329636
Intermediate Similarity	0.8017	NPC250481
Intermediate Similarity	0.8017	NPC43775
Intermediate Similarity	0.8017	NPC285410
Intermediate Similarity	0.8017	NPC263827
Intermediate Similarity	0.8017	NPC272242
Intermediate Similarity	0.8017	NPC201992
Intermediate Similarity	0.8016	NPC202051
Intermediate Similarity	0.8016	NPC476543
Intermediate Similarity	0.8016	NPC258815
Intermediate Similarity	0.8016	NPC47567
Intermediate Similarity	0.8016	NPC131841
Intermediate Similarity	0.8016	NPC476544
Intermediate Similarity	0.8016	NPC75417
Intermediate Similarity	0.8016	NPC169727
Intermediate Similarity	0.8016	NPC187950
Intermediate Similarity	0.8016	NPC475182
Intermediate Similarity	0.8016	NPC241310
Intermediate Similarity	0.8016	NPC278163
Intermediate Similarity	0.8016	NPC476545
Intermediate Similarity	0.8016	NPC412
Intermediate Similarity	0.8016	NPC194310
Intermediate Similarity	0.8016	NPC258789
Intermediate Similarity	0.8015	NPC473805
Intermediate Similarity	0.8015	NPC473519
Intermediate Similarity	0.8	NPC214484
Intermediate Similarity	0.8	NPC6377
Intermediate Similarity	0.8	NPC161738
Intermediate Similarity	0.8	NPC246205
Intermediate Similarity	0.8	NPC188234
Intermediate Similarity	0.8	NPC471250
Intermediate Similarity	0.8	NPC118225
Intermediate Similarity	0.8	NPC473593
Intermediate Similarity	0.8	NPC39211

Drug Structure

NPD8293 OpenBabel08211713002D 51 55 0 0 1 0 0 0 0 0999 V2000 7.2424 11.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 3.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2424 10.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 2.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 10.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 9.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 8.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 7.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 7.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 6.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 5.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 4.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 4.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 3.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 2.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 1.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 -6.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -5.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 -5.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0215 -3.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -2.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 -6.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -2.2536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0270 -3.1672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8405 -4.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -4.1853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4447 -3.8717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5518 -1.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 -0.6710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1803 0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 0.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8459 -4.8897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6257 -2.1491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4392 -3.9762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4178 -1.1710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4228 -4.2898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -4.7852 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 -7.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -4.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -2.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 -0.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 -0.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -0.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 -5.5942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 31 2 0 0 0 0 24 30 1 0 0 0 0 24 32 1 0 0 0 0 25 29 1 0 0 0 0 25 35 1 0 0 0 0 26 33 1 0 0 0 0 26 39 1 0 0 0 0 27 34 1 0 0 0 0 27 48 1 0 0 0 0 28 44 2 0 0 0 0 29 30 1 0 0 0 0 29 39 1 6 0 0 0 30 40 1 1 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 32 42 1 1 0 0 0 33 40 1 6 0 0 0 33 45 1 0 0 0 0 34 46 2 0 0 0 0 35 41 1 1 0 0 0 35 49 1 0 0 0 0 36 47 2 0 0 0 0 36 48 1 0 0 0 0 37 19 1 1 0 0 0 37 49 1 0 0 0 0 37 50 1 0 0 0 0 38 40 1 1 0 0 0 39 41 1 1 0 0 0 40 43 1 1 0 0 0 41 34 1 6 0 0 0 41 50 1 0 0 0 0 45 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001850
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	706.46
ALogP	-4.3607
MLogP	4.98
XLogP	9.585
HDA	7
HBD	1
Rotatable Bonds	27
TPSA	99.13
RO5 Violation	2