NPASS drugs

Drug Information

Drug ID:	NPD6906
Drug Name:
Molecular Formula:	C27H41F2N5O
Canonical SMILES:	CCC[C@@H](C(=Nc1ncn(c1)C(CNCC(C)(C)C)(C)C)O)N[C@H]1CCc2c(C1)c(F)cc(c2)F
Standard InCHI:	InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1
Standard InCHIKey:	VFCRKLWBYMDAED-REWPJTCUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6906

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	317
0.1-0.2	2928
0.2-0.3	15608
0.3-0.4	8226
0.4-0.5	2640
0.5-0.6	1088
0.6-0.7	81
0.7-0.8	2
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	0.7758	NPC469975
Intermediate Similarity	0.7118	NPC282531
Remote Similarity	0.6923	NPC317054
Remote Similarity	0.6866	NPC54981
Remote Similarity	0.6742	NPC300238
Remote Similarity	0.6716	NPC71238
Remote Similarity	0.6699	NPC238945
Remote Similarity	0.6425	NPC471603
Remote Similarity	0.6419	NPC323244
Remote Similarity	0.6378	NPC49217
Remote Similarity	0.6337	NPC469308
Remote Similarity	0.631	NPC194411
Remote Similarity	0.6304	NPC470203
Remote Similarity	0.6301	NPC328924
Remote Similarity	0.6298	NPC242923
Remote Similarity	0.6284	NPC69843
Remote Similarity	0.6269	NPC265576
Remote Similarity	0.6256	NPC94752
Remote Similarity	0.625	NPC470204
Remote Similarity	0.6243	NPC469760
Remote Similarity	0.6243	NPC25008
Remote Similarity	0.6243	NPC73952
Remote Similarity	0.6243	NPC469765
Remote Similarity	0.6243	NPC469786
Remote Similarity	0.6243	NPC469763
Remote Similarity	0.6243	NPC259644
Remote Similarity	0.623	NPC68354
Remote Similarity	0.6211	NPC275305
Remote Similarity	0.6211	NPC37423
Remote Similarity	0.6209	NPC211572
Remote Similarity	0.6209	NPC80597
Remote Similarity	0.6209	NPC70922
Remote Similarity	0.6209	NPC75540
Remote Similarity	0.6209	NPC212376
Remote Similarity	0.6203	NPC160105
Remote Similarity	0.6201	NPC114209
Remote Similarity	0.6176	NPC54537
Remote Similarity	0.6171	NPC158055
Remote Similarity	0.617	NPC201700
Remote Similarity	0.6166	NPC16659
Remote Similarity	0.614	NPC471322
Remote Similarity	0.6126	NPC469938
Remote Similarity	0.612	NPC120070
Remote Similarity	0.6117	NPC49954
Remote Similarity	0.6117	NPC474561
Remote Similarity	0.6114	NPC215795
Remote Similarity	0.6114	NPC265710
Remote Similarity	0.6114	NPC176199
Remote Similarity	0.6114	NPC8590
Remote Similarity	0.6103	NPC147983
Remote Similarity	0.6103	NPC177996
Remote Similarity	0.6096	NPC78375
Remote Similarity	0.6096	NPC469813
Remote Similarity	0.6096	NPC476446
Remote Similarity	0.6095	NPC113369
Remote Similarity	0.6089	NPC314372
Remote Similarity	0.6087	NPC469785
Remote Similarity	0.6087	NPC473376
Remote Similarity	0.6085	NPC63751
Remote Similarity	0.6085	NPC282247
Remote Similarity	0.6073	NPC314603
Remote Similarity	0.6071	NPC228835
Remote Similarity	0.6059	NPC229332
Remote Similarity	0.6058	NPC475288
Remote Similarity	0.6054	NPC469762
Remote Similarity	0.6044	NPC24678
Remote Similarity	0.6044	NPC105818
Remote Similarity	0.6043	NPC282231
Remote Similarity	0.6043	NPC225018
Remote Similarity	0.6041	NPC15102
Remote Similarity	0.6033	NPC476219
Remote Similarity	0.6033	NPC476297
Remote Similarity	0.603	NPC213629
Remote Similarity	0.6022	NPC56765
Remote Similarity	0.6022	NPC318065
Remote Similarity	0.6022	NPC206819
Remote Similarity	0.602	NPC477167
Remote Similarity	0.602	NPC473342
Remote Similarity	0.602	NPC304187
Remote Similarity	0.602	NPC477166
Remote Similarity	0.6019	NPC308906
Remote Similarity	0.6011	NPC311276
Remote Similarity	0.6	NPC95783
Remote Similarity	0.599	NPC108011
Remote Similarity	0.5989	NPC279918
Remote Similarity	0.5989	NPC122141
Remote Similarity	0.5979	NPC477119
Remote Similarity	0.5979	NPC473380
Remote Similarity	0.5979	NPC59269
Remote Similarity	0.5979	NPC240088
Remote Similarity	0.5978	NPC190296
Remote Similarity	0.5968	NPC129721
Remote Similarity	0.5964	NPC160666
Remote Similarity	0.5962	NPC6865
Remote Similarity	0.5962	NPC153980
Remote Similarity	0.5961	NPC280638
Remote Similarity	0.5952	NPC473362
Remote Similarity	0.5952	NPC166492
Remote Similarity	0.595	NPC472289
Remote Similarity	0.5949	NPC11126
Remote Similarity	0.5947	NPC98187
Remote Similarity	0.5945	NPC250178
Remote Similarity	0.5936	NPC41257
Remote Similarity	0.5926	NPC267811
Remote Similarity	0.5926	NPC194640
Remote Similarity	0.5926	NPC40779
Remote Similarity	0.5924	NPC472834
Remote Similarity	0.5924	NPC116555
Remote Similarity	0.5918	NPC300688
Remote Similarity	0.5915	NPC72956
Remote Similarity	0.5915	NPC320968
Remote Similarity	0.5902	NPC321911
Remote Similarity	0.59	NPC17059
Remote Similarity	0.5897	NPC151939
Remote Similarity	0.5892	NPC325903
Remote Similarity	0.5888	NPC307191
Remote Similarity	0.5888	NPC233936
Remote Similarity	0.5882	NPC286427
Remote Similarity	0.5879	NPC476341
Remote Similarity	0.5879	NPC143872
Remote Similarity	0.5871	NPC65215
Remote Similarity	0.5871	NPC173028
Remote Similarity	0.587	NPC171393
Remote Similarity	0.587	NPC39092
Remote Similarity	0.587	NPC295452
Remote Similarity	0.5867	NPC213468
Remote Similarity	0.5866	NPC469780
Remote Similarity	0.5866	NPC469761
Remote Similarity	0.5866	NPC469783
Remote Similarity	0.5866	NPC469784
Remote Similarity	0.5866	NPC469768
Remote Similarity	0.5866	NPC469779
Remote Similarity	0.5866	NPC469767
Remote Similarity	0.5864	NPC54988
Remote Similarity	0.586	NPC54744
Remote Similarity	0.5859	NPC161143
Remote Similarity	0.5859	NPC48938
Remote Similarity	0.5851	NPC92796
Remote Similarity	0.5851	NPC135141
Remote Similarity	0.585	NPC474707
Remote Similarity	0.5847	NPC201380
Remote Similarity	0.5847	NPC469811
Remote Similarity	0.5847	NPC179787
Remote Similarity	0.5845	NPC100321
Remote Similarity	0.5842	NPC476118
Remote Similarity	0.5838	NPC470233
Remote Similarity	0.5837	NPC130570
Remote Similarity	0.5833	NPC469766
Remote Similarity	0.5829	NPC51054
Remote Similarity	0.5824	NPC27740
Remote Similarity	0.5824	NPC204141
Remote Similarity	0.5824	NPC159856
Remote Similarity	0.5821	NPC204565
Remote Similarity	0.5821	NPC317030
Remote Similarity	0.5819	NPC132636
Remote Similarity	0.5818	NPC17305
Remote Similarity	0.5816	NPC248454
Remote Similarity	0.5814	NPC471311
Remote Similarity	0.5814	NPC471193
Remote Similarity	0.5814	NPC471194
Remote Similarity	0.5814	NPC471313
Remote Similarity	0.581	NPC73767
Remote Similarity	0.5806	NPC471192
Remote Similarity	0.5805	NPC282398
Remote Similarity	0.5803	NPC280548
Remote Similarity	0.58	NPC477118
Remote Similarity	0.5797	NPC171317
Remote Similarity	0.5797	NPC473640
Remote Similarity	0.5792	NPC63545
Remote Similarity	0.5789	NPC477937
Remote Similarity	0.578	NPC12100
Remote Similarity	0.5774	NPC71684
Remote Similarity	0.5771	NPC477120
Remote Similarity	0.5771	NPC101165
Remote Similarity	0.5769	NPC293917
Remote Similarity	0.5765	NPC280852
Remote Similarity	0.5763	NPC296437
Remote Similarity	0.5763	NPC210947
Remote Similarity	0.5761	NPC471957
Remote Similarity	0.5761	NPC470111
Remote Similarity	0.576	NPC250835
Remote Similarity	0.5759	NPC162268
Remote Similarity	0.5759	NPC478182
Remote Similarity	0.5759	NPC90723
Remote Similarity	0.5759	NPC107160
Remote Similarity	0.5756	NPC474177
Remote Similarity	0.5754	NPC476433
Remote Similarity	0.5754	NPC476528
Remote Similarity	0.575	NPC165495
Remote Similarity	0.5737	NPC131718
Remote Similarity	0.5737	NPC68650
Remote Similarity	0.5734	NPC251936
Remote Similarity	0.5733	NPC156003
Remote Similarity	0.573	NPC216159
Remote Similarity	0.5729	NPC41333
Remote Similarity	0.5728	NPC54420
Remote Similarity	0.5728	NPC133366
Remote Similarity	0.5726	NPC477418
Remote Similarity	0.5726	NPC477420
Remote Similarity	0.5722	NPC110126

Drug Structure

NPD6906 OpenBabel08211710072D 38 40 0 0 1 0 0 0 0 0999 V2000 -1.7891 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -3.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 -3.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 1.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3871 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 0.0878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 3.0878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -2.4646 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 -1.7891 2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -3.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 3.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 3.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 8 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 18 2 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 24 2 0 0 0 0 14 34 1 0 0 0 0 15 26 1 0 0 0 0 15 30 1 0 0 0 0 16 27 1 0 0 0 0 16 30 1 0 0 0 0 17 31 2 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 19 28 1 0 0 0 0 20 32 1 1 0 0 0 21 22 2 0 0 0 0 22 29 1 0 0 0 0 23 8 1 6 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 24 31 1 0 0 0 0 24 33 1 0 0 0 0 25 33 2 3 0 0 0 25 35 1 0 0 0 0 27 34 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002194
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46224413
ChEBI
CAS Number

Drug Properties

Molecular Weight	489.33
ALogP	1.3283
MLogP	3.55
XLogP	5.626
HDA	6
HBD	3
Rotatable Bonds	20
TPSA	74.47
RO5 Violation	2