NPASS drugs

Drug Information

Drug ID:	NPD3612
Drug Name:	Seliciclib
Molecular Formula:	C19H26N6O
Canonical SMILES:	CC[C@@H](N=c1[nH]c(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
Standard InCHI:	InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Standard InCHIKey:	BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3612

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	214
0.1-0.2	2706
0.2-0.3	14198
0.3-0.4	9424
0.4-0.5	2716
0.5-0.6	1474
0.6-0.7	153
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC469975
Intermediate Similarity	0.7267	NPC317054
Intermediate Similarity	0.7178	NPC282531
Intermediate Similarity	0.7105	NPC71238
Intermediate Similarity	0.7006	NPC120070
Remote Similarity	0.6995	NPC54981
Remote Similarity	0.6919	NPC250178
Remote Similarity	0.6832	NPC8590
Remote Similarity	0.6784	NPC300238
Remote Similarity	0.6707	NPC114209
Remote Similarity	0.6587	NPC160666
Remote Similarity	0.6514	NPC225018
Remote Similarity	0.6514	NPC470203
Remote Similarity	0.6512	NPC476219
Remote Similarity	0.6512	NPC476297
Remote Similarity	0.6497	NPC49217
Remote Similarity	0.6493	NPC158055
Remote Similarity	0.6493	NPC223223
Remote Similarity	0.6486	NPC476341
Remote Similarity	0.6485	NPC238945
Remote Similarity	0.6482	NPC242923
Remote Similarity	0.6477	NPC469813
Remote Similarity	0.6477	NPC194640
Remote Similarity	0.6477	NPC78375
Remote Similarity	0.6477	NPC476446
Remote Similarity	0.6467	NPC42483
Remote Similarity	0.6457	NPC470204
Remote Similarity	0.6429	NPC68354
Remote Similarity	0.6409	NPC37423
Remote Similarity	0.6409	NPC275305
Remote Similarity	0.6404	NPC54988
Remote Similarity	0.6404	NPC49954
Remote Similarity	0.6404	NPC474561
Remote Similarity	0.6402	NPC216159
Remote Similarity	0.6379	NPC469785
Remote Similarity	0.6368	NPC471603
Remote Similarity	0.6364	NPC122141
Remote Similarity	0.6359	NPC16659
Remote Similarity	0.6359	NPC469308
Remote Similarity	0.6355	NPC147983
Remote Similarity	0.6355	NPC177996
Remote Similarity	0.6343	NPC469762
Remote Similarity	0.6328	NPC282231
Remote Similarity	0.6322	NPC470507
Remote Similarity	0.6306	NPC283130
Remote Similarity	0.6306	NPC328683
Remote Similarity	0.6304	NPC176199
Remote Similarity	0.6304	NPC215795
Remote Similarity	0.6304	NPC265710
Remote Similarity	0.6294	NPC204141
Remote Similarity	0.6294	NPC314372
Remote Similarity	0.6283	NPC477166
Remote Similarity	0.6283	NPC473342
Remote Similarity	0.6283	NPC304187
Remote Similarity	0.6283	NPC477167
Remote Similarity	0.6278	NPC63751
Remote Similarity	0.6271	NPC279918
Remote Similarity	0.6264	NPC469765
Remote Similarity	0.6264	NPC259644
Remote Similarity	0.6264	NPC469786
Remote Similarity	0.6264	NPC469763
Remote Similarity	0.6264	NPC73952
Remote Similarity	0.6264	NPC469760
Remote Similarity	0.6264	NPC25008
Remote Similarity	0.6258	NPC471322
Remote Similarity	0.6257	NPC228835
Remote Similarity	0.6257	NPC143872
Remote Similarity	0.6243	NPC194411
Remote Similarity	0.6229	NPC211572
Remote Similarity	0.6229	NPC212376
Remote Similarity	0.6229	NPC80597
Remote Similarity	0.6229	NPC75540
Remote Similarity	0.6229	NPC70922
Remote Similarity	0.6226	NPC52764
Remote Similarity	0.6226	NPC69843
Remote Similarity	0.6222	NPC160105
Remote Similarity	0.6218	NPC280638
Remote Similarity	0.6216	NPC11126
Remote Similarity	0.6211	NPC472289
Remote Similarity	0.6209	NPC470498
Remote Similarity	0.6209	NPC107160
Remote Similarity	0.6207	NPC472834
Remote Similarity	0.6203	NPC471609
Remote Similarity	0.6203	NPC163055
Remote Similarity	0.6201	NPC40779
Remote Similarity	0.6201	NPC478182
Remote Similarity	0.6201	NPC311276
Remote Similarity	0.6193	NPC54537
Remote Similarity	0.6188	NPC201700
Remote Similarity	0.6185	NPC37548
Remote Similarity	0.6185	NPC187951
Remote Similarity	0.6184	NPC308906
Remote Similarity	0.6176	NPC282247
Remote Similarity	0.6176	NPC190296
Remote Similarity	0.617	NPC165495
Remote Similarity	0.617	NPC108011
Remote Similarity	0.6168	NPC125746
Remote Similarity	0.6167	NPC470508
Remote Similarity	0.6162	NPC240088
Remote Similarity	0.6162	NPC473380
Remote Similarity	0.6162	NPC59269
Remote Similarity	0.615	NPC233936
Remote Similarity	0.615	NPC115595
Remote Similarity	0.6149	NPC105818
Remote Similarity	0.6149	NPC24678
Remote Similarity	0.6145	NPC296437
Remote Similarity	0.6141	NPC469938
Remote Similarity	0.6138	NPC15102
Remote Similarity	0.6136	NPC207726
Remote Similarity	0.6117	NPC472109
Remote Similarity	0.6117	NPC472110
Remote Similarity	0.6117	NPC471192
Remote Similarity	0.6117	NPC48938
Remote Similarity	0.6111	NPC478184
Remote Similarity	0.6105	NPC94752
Remote Similarity	0.6102	NPC285469
Remote Similarity	0.6099	NPC317430
Remote Similarity	0.6096	NPC24864
Remote Similarity	0.6092	NPC321911
Remote Similarity	0.6089	NPC116555
Remote Similarity	0.6087	NPC314603
Remote Similarity	0.6087	NPC472123
Remote Similarity	0.6078	NPC320968
Remote Similarity	0.6075	NPC326575
Remote Similarity	0.6075	NPC248454
Remote Similarity	0.6074	NPC226662
Remote Similarity	0.6073	NPC17059
Remote Similarity	0.6067	NPC129721
Remote Similarity	0.6066	NPC164664
Remote Similarity	0.6064	NPC307191
Remote Similarity	0.6061	NPC101165
Remote Similarity	0.6061	NPC256893
Remote Similarity	0.6059	NPC476521
Remote Similarity	0.6051	NPC294693
Remote Similarity	0.6049	NPC6865
Remote Similarity	0.6049	NPC153980
Remote Similarity	0.6045	NPC38736
Remote Similarity	0.6036	NPC476433
Remote Similarity	0.6036	NPC476528
Remote Similarity	0.6034	NPC67056
Remote Similarity	0.6034	NPC179787
Remote Similarity	0.6034	NPC201380
Remote Similarity	0.6034	NPC230869
Remote Similarity	0.6034	NPC470111
Remote Similarity	0.6034	NPC293487
Remote Similarity	0.6034	NPC469811
Remote Similarity	0.6021	NPC474707
Remote Similarity	0.602	NPC473376
Remote Similarity	0.6014	NPC108339
Remote Similarity	0.6012	NPC159856
Remote Similarity	0.6012	NPC470266
Remote Similarity	0.601	NPC267811
Remote Similarity	0.6	NPC476013
Remote Similarity	0.6	NPC474986
Remote Similarity	0.6	NPC73767
Remote Similarity	0.6	NPC476522
Remote Similarity	0.6	NPC72956
Remote Similarity	0.6	NPC34508
Remote Similarity	0.599	NPC204565
Remote Similarity	0.5989	NPC325903
Remote Similarity	0.5989	NPC41333
Remote Similarity	0.5989	NPC151939
Remote Similarity	0.5988	NPC20144
Remote Similarity	0.5988	NPC476408
Remote Similarity	0.5981	NPC323244
Remote Similarity	0.5977	NPC63545
Remote Similarity	0.5972	NPC471320
Remote Similarity	0.5972	NPC471319
Remote Similarity	0.5968	NPC472586
Remote Similarity	0.5967	NPC16667
Remote Similarity	0.5965	NPC469779
Remote Similarity	0.5965	NPC469784
Remote Similarity	0.5965	NPC469783
Remote Similarity	0.5965	NPC469767
Remote Similarity	0.5965	NPC469780
Remote Similarity	0.5965	NPC469761
Remote Similarity	0.5965	NPC469768
Remote Similarity	0.596	NPC265576
Remote Similarity	0.596	NPC473640
Remote Similarity	0.5959	NPC173028
Remote Similarity	0.5959	NPC213629
Remote Similarity	0.5959	NPC65215
Remote Similarity	0.5957	NPC133261
Remote Similarity	0.5956	NPC478183
Remote Similarity	0.5954	NPC242556
Remote Similarity	0.5951	NPC113369
Remote Similarity	0.5946	NPC476686
Remote Similarity	0.5946	NPC105758
Remote Similarity	0.5946	NPC39092
Remote Similarity	0.5946	NPC476688
Remote Similarity	0.5944	NPC92796
Remote Similarity	0.5944	NPC135141
Remote Similarity	0.5944	NPC318065
Remote Similarity	0.5944	NPC206819
Remote Similarity	0.5943	NPC471957
Remote Similarity	0.5942	NPC54744
Remote Similarity	0.5936	NPC24594
Remote Similarity	0.5936	NPC121903
Remote Similarity	0.5936	NPC472122
Remote Similarity	0.5934	NPC476118

Drug Structure

NPD3612 OpenBabel08211703112D 29 31 0 0 1 0 0 0 0 0999 V2000 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 2.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 0.5102 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 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.4612 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 -0.0000 -2.0000 0.0000 C 0 0 2 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 0.0000 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 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.4781 0.0000 N 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 1.7321 -0.0000 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 -0.7431 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 21 2 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 15 4 1 1 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 2 3 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001232; DCL001080; DCL000227
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	160355
ChEBI
CAS Number

Drug Properties

Molecular Weight	354.22
ALogP	-2.2552
MLogP	2.78
XLogP	4.665
HDA	7
HBD	3
Rotatable Bonds	11
TPSA	86.83
RO5 Violation	0