NPASS drugs

Drug Information

Drug ID:	NPD7290
Drug Name:
Molecular Formula:	C29H39FO7
Canonical SMILES:	CCCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)CC
Standard InCHI:	InChI=1S/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3/t17-,20-,21-,22-,26-,27-,28-,29-/m0/s1
Standard InCHIKey:	VXOWJCTXWVWLLC-REGDIAEZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7290

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	163
0.1-0.2	813
0.2-0.3	3016
0.3-0.4	6142
0.4-0.5	9333
0.5-0.6	4403
0.6-0.7	4310
0.7-0.8	2445
0.8-0.85	232
0.85-0.9	30
0.9-0.95	1
0.95-1	2

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	0.9901	NPC2766
High Similarity	0.9703	NPC44063
High Similarity	0.9109	NPC144956
High Similarity	0.8942	NPC235889
High Similarity	0.8911	NPC18509
High Similarity	0.8889	NPC71348
High Similarity	0.8857	NPC181265
High Similarity	0.8818	NPC270958
High Similarity	0.8796	NPC43775
High Similarity	0.8762	NPC137657
High Similarity	0.875	NPC22388
High Similarity	0.8739	NPC471854
High Similarity	0.8716	NPC100267
High Similarity	0.8716	NPC475524
High Similarity	0.8704	NPC235077
High Similarity	0.8704	NPC197428
High Similarity	0.8661	NPC118638
High Similarity	0.8661	NPC311554
High Similarity	0.8661	NPC257457
High Similarity	0.8636	NPC202889
High Similarity	0.8624	NPC118860
High Similarity	0.8624	NPC214797
High Similarity	0.8624	NPC231589
High Similarity	0.8611	NPC241927
High Similarity	0.8611	NPC258543
High Similarity	0.8598	NPC475294
High Similarity	0.8585	NPC29705
High Similarity	0.8571	NPC271266
High Similarity	0.8571	NPC308351
High Similarity	0.8545	NPC170487
High Similarity	0.8522	NPC313528
High Similarity	0.8519	NPC94529
High Similarity	0.8505	NPC196528
Intermediate Similarity	0.8491	NPC311612
Intermediate Similarity	0.8482	NPC148458
Intermediate Similarity	0.8476	NPC224720
Intermediate Similarity	0.8476	NPC476240
Intermediate Similarity	0.8476	NPC476223
Intermediate Similarity	0.8468	NPC194100
Intermediate Similarity	0.8462	NPC114274
Intermediate Similarity	0.8462	NPC477854
Intermediate Similarity	0.8447	NPC96859
Intermediate Similarity	0.8447	NPC328162
Intermediate Similarity	0.8447	NPC305483
Intermediate Similarity	0.844	NPC304495
Intermediate Similarity	0.844	NPC41405
Intermediate Similarity	0.844	NPC214644
Intermediate Similarity	0.8426	NPC185
Intermediate Similarity	0.8426	NPC220974
Intermediate Similarity	0.8416	NPC168027
Intermediate Similarity	0.8416	NPC185936
Intermediate Similarity	0.8407	NPC239273
Intermediate Similarity	0.8396	NPC308726
Intermediate Similarity	0.8396	NPC119601
Intermediate Similarity	0.8396	NPC136289
Intermediate Similarity	0.8396	NPC87351
Intermediate Similarity	0.8396	NPC473928
Intermediate Similarity	0.8381	NPC476274
Intermediate Similarity	0.8378	NPC264634
Intermediate Similarity	0.8378	NPC147180
Intermediate Similarity	0.8378	NPC280782
Intermediate Similarity	0.8378	NPC221144
Intermediate Similarity	0.8365	NPC108078
Intermediate Similarity	0.835	NPC469599
Intermediate Similarity	0.835	NPC317586
Intermediate Similarity	0.835	NPC470016
Intermediate Similarity	0.835	NPC477438
Intermediate Similarity	0.835	NPC477437
Intermediate Similarity	0.8333	NPC477436
Intermediate Similarity	0.8333	NPC265127
Intermediate Similarity	0.8333	NPC470375
Intermediate Similarity	0.8333	NPC109414
Intermediate Similarity	0.8333	NPC278628
Intermediate Similarity	0.8333	NPC470267
Intermediate Similarity	0.8333	NPC231530
Intermediate Similarity	0.8333	NPC470376
Intermediate Similarity	0.8333	NPC477435
Intermediate Similarity	0.8318	NPC140723
Intermediate Similarity	0.8304	NPC52634
Intermediate Similarity	0.8304	NPC962
Intermediate Similarity	0.8304	NPC250109
Intermediate Similarity	0.8302	NPC477052
Intermediate Similarity	0.8302	NPC477051
Intermediate Similarity	0.8302	NPC163372
Intermediate Similarity	0.8302	NPC302537
Intermediate Similarity	0.8302	NPC477053
Intermediate Similarity	0.8302	NPC81530
Intermediate Similarity	0.8269	NPC477853
Intermediate Similarity	0.8269	NPC49371
Intermediate Similarity	0.8261	NPC61520
Intermediate Similarity	0.8252	NPC166906
Intermediate Similarity	0.8252	NPC111015
Intermediate Similarity	0.8252	NPC477439
Intermediate Similarity	0.8235	NPC154101
Intermediate Similarity	0.8224	NPC477054
Intermediate Similarity	0.822	NPC473255
Intermediate Similarity	0.8218	NPC475921
Intermediate Similarity	0.8218	NPC310010
Intermediate Similarity	0.8218	NPC474704
Intermediate Similarity	0.8218	NPC305039
Intermediate Similarity	0.8218	NPC326627
Intermediate Similarity	0.8214	NPC152117
Intermediate Similarity	0.8214	NPC234042
Intermediate Similarity	0.8208	NPC472972
Intermediate Similarity	0.8208	NPC474720
Intermediate Similarity	0.8208	NPC83709
Intermediate Similarity	0.8208	NPC15390
Intermediate Similarity	0.8205	NPC222688
Intermediate Similarity	0.8198	NPC5284
Intermediate Similarity	0.819	NPC109973
Intermediate Similarity	0.819	NPC43747
Intermediate Similarity	0.819	NPC107243
Intermediate Similarity	0.819	NPC57416
Intermediate Similarity	0.819	NPC473456
Intermediate Similarity	0.8182	NPC177064
Intermediate Similarity	0.8182	NPC472825
Intermediate Similarity	0.8182	NPC470269
Intermediate Similarity	0.8182	NPC469844
Intermediate Similarity	0.8174	NPC329736
Intermediate Similarity	0.8173	NPC184848
Intermediate Similarity	0.8173	NPC69548
Intermediate Similarity	0.8165	NPC60681
Intermediate Similarity	0.8165	NPC475571
Intermediate Similarity	0.8165	NPC257353
Intermediate Similarity	0.8158	NPC266728
Intermediate Similarity	0.8158	NPC49492
Intermediate Similarity	0.8158	NPC298278
Intermediate Similarity	0.8155	NPC294263
Intermediate Similarity	0.8155	NPC79117
Intermediate Similarity	0.8148	NPC33973
Intermediate Similarity	0.8148	NPC264048
Intermediate Similarity	0.8148	NPC70967
Intermediate Similarity	0.8148	NPC111323
Intermediate Similarity	0.8148	NPC191892
Intermediate Similarity	0.8148	NPC112009
Intermediate Similarity	0.8148	NPC236390
Intermediate Similarity	0.8148	NPC179208
Intermediate Similarity	0.8148	NPC470839
Intermediate Similarity	0.8142	NPC255017
Intermediate Similarity	0.8142	NPC472926
Intermediate Similarity	0.8137	NPC471896
Intermediate Similarity	0.8136	NPC473979
Intermediate Similarity	0.8131	NPC474327
Intermediate Similarity	0.8125	NPC207689
Intermediate Similarity	0.8119	NPC328539
Intermediate Similarity	0.8113	NPC197386
Intermediate Similarity	0.8113	NPC477813
Intermediate Similarity	0.8113	NPC176845
Intermediate Similarity	0.8113	NPC222011
Intermediate Similarity	0.8108	NPC474901
Intermediate Similarity	0.8108	NPC475941
Intermediate Similarity	0.8103	NPC472933
Intermediate Similarity	0.8095	NPC95565
Intermediate Similarity	0.8095	NPC471039
Intermediate Similarity	0.8095	NPC173272
Intermediate Similarity	0.8095	NPC249954
Intermediate Similarity	0.8095	NPC192428
Intermediate Similarity	0.8095	NPC471153
Intermediate Similarity	0.8091	NPC83744
Intermediate Similarity	0.8091	NPC472925
Intermediate Similarity	0.8087	NPC476965
Intermediate Similarity	0.8087	NPC243065
Intermediate Similarity	0.8087	NPC470959
Intermediate Similarity	0.8083	NPC470882
Intermediate Similarity	0.8083	NPC473265
Intermediate Similarity	0.8083	NPC473253
Intermediate Similarity	0.8077	NPC196485
Intermediate Similarity	0.8077	NPC245972
Intermediate Similarity	0.8077	NPC272635
Intermediate Similarity	0.8077	NPC169751
Intermediate Similarity	0.8073	NPC471293
Intermediate Similarity	0.8073	NPC255309
Intermediate Similarity	0.8073	NPC470251
Intermediate Similarity	0.8073	NPC2436
Intermediate Similarity	0.8073	NPC472228
Intermediate Similarity	0.8073	NPC75531
Intermediate Similarity	0.8073	NPC135854
Intermediate Similarity	0.8073	NPC472227
Intermediate Similarity	0.8073	NPC216245
Intermediate Similarity	0.8073	NPC96268
Intermediate Similarity	0.8073	NPC149124
Intermediate Similarity	0.807	NPC473798
Intermediate Similarity	0.807	NPC470953
Intermediate Similarity	0.8058	NPC218301
Intermediate Similarity	0.8058	NPC23434
Intermediate Similarity	0.8058	NPC272746
Intermediate Similarity	0.8056	NPC185530
Intermediate Similarity	0.8056	NPC195290
Intermediate Similarity	0.8056	NPC473424
Intermediate Similarity	0.8056	NPC473163
Intermediate Similarity	0.8056	NPC204450
Intermediate Similarity	0.8056	NPC477915
Intermediate Similarity	0.8053	NPC475970
Intermediate Similarity	0.8053	NPC207251
Intermediate Similarity	0.8053	NPC90769
Intermediate Similarity	0.8039	NPC76879
Intermediate Similarity	0.8039	NPC1015
Intermediate Similarity	0.8039	NPC86319
Intermediate Similarity	0.8039	NPC275740
Intermediate Similarity	0.8039	NPC31985

Drug Structure

NPD7290 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 -2.3933 3.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 2.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -3.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -2.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 -1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 -1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 -1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -3.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -0.4671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2358 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -2.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -1.8666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8091 -1.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4264 -0.4662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 0.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 2.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 -1.8661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8089 -0.4667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4266 -1.3995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0848 -0.4415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 -3.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 1.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 2.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 0.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 0.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 0.9339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 17 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 23 1 0 0 0 0 16 36 1 0 0 0 0 17 29 1 6 0 0 0 18 26 1 0 0 0 0 19 31 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 1 0 0 0 21 27 1 6 0 0 0 22 28 1 6 0 0 0 22 32 1 0 0 0 0 23 33 2 0 0 0 0 24 34 2 0 0 0 0 24 36 1 0 0 0 0 25 35 2 0 0 0 0 25 37 1 0 0 0 0 26 28 1 1 0 0 0 27 29 1 1 0 0 0 28 30 1 1 0 0 0 29 23 1 6 0 0 0 29 37 1 0 0 0 0 32 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001424
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71470
ChEBI
CAS Number

Drug Properties

Molecular Weight	518.27
ALogP	-0.3214
MLogP	3.77
XLogP	3.264
HDA	7
HBD	1
Rotatable Bonds	16
TPSA	106.97
RO5 Violation	0