NPASS drugs

Drug Information

Drug ID:	NPD4683
Drug Name:	Dinaciclib
Molecular Formula:	C21H28N6O2
Canonical SMILES:	OCC[C@@H]1CCCCN1c1cc(NCc2cccn(=O)c2)n2c(n1)c(CC)cn2
Standard InCHI:	InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
Standard InCHIKey:	PIMQWRZWLQKKBJ-SFHVURJKSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4683

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	365
0.1-0.2	5762
0.2-0.3	17937
0.3-0.4	3421
0.4-0.5	1884
0.5-0.6	1337
0.6-0.7	183
0.7-0.8	1
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	0.702	NPC317054
Remote Similarity	0.6923	NPC476446
Remote Similarity	0.6923	NPC469813
Remote Similarity	0.6923	NPC78375
Remote Similarity	0.6812	NPC472289
Remote Similarity	0.6788	NPC120070
Remote Similarity	0.677	NPC130570
Remote Similarity	0.6681	NPC107160
Remote Similarity	0.6633	NPC41333
Remote Similarity	0.6598	NPC469975
Remote Similarity	0.6584	NPC89562
Remote Similarity	0.6576	NPC471322
Remote Similarity	0.6471	NPC313730
Remote Similarity	0.6465	NPC469762
Remote Similarity	0.6448	NPC471313
Remote Similarity	0.6448	NPC471311
Remote Similarity	0.6442	NPC233936
Remote Similarity	0.6439	NPC471579
Remote Similarity	0.6436	NPC125659
Remote Similarity	0.6436	NPC168702
Remote Similarity	0.6425	NPC475288
Remote Similarity	0.6414	NPC469785
Remote Similarity	0.64	NPC471603
Remote Similarity	0.6394	NPC314491
Remote Similarity	0.639	NPC472123
Remote Similarity	0.6355	NPC34300
Remote Similarity	0.6337	NPC311276
Remote Similarity	0.6333	NPC472109
Remote Similarity	0.6333	NPC472110
Remote Similarity	0.6324	NPC63751
Remote Similarity	0.6314	NPC21461
Remote Similarity	0.6313	NPC25008
Remote Similarity	0.6313	NPC469786
Remote Similarity	0.6313	NPC259644
Remote Similarity	0.6313	NPC469760
Remote Similarity	0.6313	NPC469763
Remote Similarity	0.6313	NPC73952
Remote Similarity	0.6313	NPC469765
Remote Similarity	0.631	NPC324611
Remote Similarity	0.6308	NPC95783
Remote Similarity	0.6304	NPC250178
Remote Similarity	0.6298	NPC59269
Remote Similarity	0.629	NPC476131
Remote Similarity	0.6284	NPC27740
Remote Similarity	0.6281	NPC212376
Remote Similarity	0.6281	NPC75540
Remote Similarity	0.6281	NPC211572
Remote Similarity	0.6281	NPC80597
Remote Similarity	0.6281	NPC70922
Remote Similarity	0.6275	NPC160105
Remote Similarity	0.6275	NPC474561
Remote Similarity	0.6275	NPC49954
Remote Similarity	0.6275	NPC54988
Remote Similarity	0.6257	NPC69914
Remote Similarity	0.6256	NPC40779
Remote Similarity	0.625	NPC146373
Remote Similarity	0.625	NPC166424
Remote Similarity	0.625	NPC245244
Remote Similarity	0.6245	NPC160666
Remote Similarity	0.6245	NPC62995
Remote Similarity	0.6244	NPC474707
Remote Similarity	0.6244	NPC201700
Remote Similarity	0.6244	NPC469308
Remote Similarity	0.6237	NPC89490
Remote Similarity	0.6232	NPC314603
Remote Similarity	0.622	NPC68354
Remote Similarity	0.6215	NPC317030
Remote Similarity	0.6215	NPC204565
Remote Similarity	0.6214	NPC164664
Remote Similarity	0.6211	NPC54981
Remote Similarity	0.6209	NPC477891
Remote Similarity	0.6207	NPC471177
Remote Similarity	0.6207	NPC282231
Remote Similarity	0.6207	NPC59779
Remote Similarity	0.6207	NPC470203
Remote Similarity	0.6207	NPC124542
Remote Similarity	0.6207	NPC225018
Remote Similarity	0.6203	NPC69843
Remote Similarity	0.6203	NPC329896
Remote Similarity	0.6203	NPC475090
Remote Similarity	0.6203	NPC475105
Remote Similarity	0.6202	NPC37423
Remote Similarity	0.6202	NPC275305
Remote Similarity	0.62	NPC476219
Remote Similarity	0.6195	NPC49217
Remote Similarity	0.6186	NPC65215
Remote Similarity	0.6186	NPC173028
Remote Similarity	0.6184	NPC476686
Remote Similarity	0.6184	NPC105758
Remote Similarity	0.6184	NPC476688
Remote Similarity	0.6182	NPC265576
Remote Similarity	0.6181	NPC470233
Remote Similarity	0.6179	NPC472108
Remote Similarity	0.6179	NPC139291
Remote Similarity	0.6175	NPC477167
Remote Similarity	0.6175	NPC473342
Remote Similarity	0.6172	NPC150048
Remote Similarity	0.6172	NPC203754
Remote Similarity	0.6165	NPC278874
Remote Similarity	0.6165	NPC317430
Remote Similarity	0.6162	NPC282531
Remote Similarity	0.6158	NPC470204
Remote Similarity	0.6158	NPC279918
Remote Similarity	0.6157	NPC282247
Remote Similarity	0.6154	NPC208060
Remote Similarity	0.6146	NPC471178
Remote Similarity	0.6146	NPC471312
Remote Similarity	0.6143	NPC151939
Remote Similarity	0.6139	NPC129721
Remote Similarity	0.6138	NPC101165
Remote Similarity	0.613	NPC250835
Remote Similarity	0.6127	NPC71079
Remote Similarity	0.6124	NPC329688
Remote Similarity	0.6124	NPC189812
Remote Similarity	0.6121	NPC15102
Remote Similarity	0.612	NPC48564
Remote Similarity	0.612	NPC182570
Remote Similarity	0.612	NPC265605
Remote Similarity	0.6114	NPC133261
Remote Similarity	0.6114	NPC176199
Remote Similarity	0.6114	NPC215795
Remote Similarity	0.6108	NPC230869
Remote Similarity	0.6104	NPC471192
Remote Similarity	0.6103	NPC163055
Remote Similarity	0.6103	NPC48938
Remote Similarity	0.61	NPC158055
Remote Similarity	0.6098	NPC194640
Remote Similarity	0.6098	NPC474217
Remote Similarity	0.6098	NPC102423
Remote Similarity	0.6098	NPC97367
Remote Similarity	0.6095	NPC472122
Remote Similarity	0.6095	NPC280852
Remote Similarity	0.6095	NPC24594
Remote Similarity	0.6093	NPC94752
Remote Similarity	0.6091	NPC314372
Remote Similarity	0.6085	NPC187827
Remote Similarity	0.6085	NPC300688
Remote Similarity	0.6085	NPC472105
Remote Similarity	0.6085	NPC327095
Remote Similarity	0.6085	NPC312942
Remote Similarity	0.6083	NPC469501
Remote Similarity	0.6083	NPC469470
Remote Similarity	0.6079	NPC314957
Remote Similarity	0.6079	NPC71238
Remote Similarity	0.6078	NPC238945
Remote Similarity	0.6077	NPC313791
Remote Similarity	0.6076	NPC132631
Remote Similarity	0.6076	NPC103687
Remote Similarity	0.6075	NPC108011
Remote Similarity	0.6073	NPC474177
Remote Similarity	0.607	NPC138842
Remote Similarity	0.6068	NPC85918
Remote Similarity	0.6066	NPC326575
Remote Similarity	0.6059	NPC40455
Remote Similarity	0.6059	NPC236711
Remote Similarity	0.6058	NPC194411
Remote Similarity	0.6056	NPC144114
Remote Similarity	0.605	NPC40070
Remote Similarity	0.6048	NPC469938
Remote Similarity	0.6045	NPC133366
Remote Similarity	0.6043	NPC6865
Remote Similarity	0.6043	NPC153980
Remote Similarity	0.6039	NPC278366
Remote Similarity	0.6039	NPC127730
Remote Similarity	0.6034	NPC470731
Remote Similarity	0.6027	NPC477166
Remote Similarity	0.6027	NPC304187
Remote Similarity	0.6022	NPC476322
Remote Similarity	0.6019	NPC162268
Remote Similarity	0.6016	NPC39092
Remote Similarity	0.6009	NPC16659
Remote Similarity	0.6009	NPC116555
Remote Similarity	0.6009	NPC267811
Remote Similarity	0.6	NPC255229
Remote Similarity	0.6	NPC472294
Remote Similarity	0.6	NPC193761
Remote Similarity	0.6	NPC116622
Remote Similarity	0.6	NPC122141
Remote Similarity	0.6	NPC477175
Remote Similarity	0.6	NPC320968
Remote Similarity	0.6	NPC72956
Remote Similarity	0.6	NPC131718
Remote Similarity	0.6	NPC470730
Remote Similarity	0.6	NPC81229
Remote Similarity	0.5992	NPC476817
Remote Similarity	0.5992	NPC64216
Remote Similarity	0.5991	NPC229332
Remote Similarity	0.5991	NPC248454
Remote Similarity	0.599	NPC190296
Remote Similarity	0.5975	NPC475969
Remote Similarity	0.5975	NPC475859
Remote Similarity	0.5972	NPC188387
Remote Similarity	0.5972	NPC163421
Remote Similarity	0.5971	NPC224632
Remote Similarity	0.597	NPC105818
Remote Similarity	0.597	NPC24678
Remote Similarity	0.5969	NPC256893
Remote Similarity	0.5968	NPC290094
Remote Similarity	0.5967	NPC84268
Remote Similarity	0.5966	NPC177996

Drug Structure

NPD4683 OpenBabel08211705262D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.3054 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 9 25 2 0 0 0 0 10 26 1 0 0 0 0 11 28 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 2 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 17 21 2 0 0 0 0 18 8 1 6 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 30 1 0 0 0 0 23 27 1 0 0 0 0 25 29 2 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001081
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46926350
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.23
ALogP	-1.7383
MLogP	2.89
XLogP	1.908
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	91.15
RO5 Violation	0