NPASS drugs

Drug Information

Drug ID:	NPD3340
Drug Name:	selective Chk1 inhibitors (cancer), Sareum
Molecular Formula:	C19H19ClN6O
Canonical SMILES:	N#Cc1ncc(nc1O[C@@H](CN(C)C)C)Nc1ncc2c(c1)cccc2Cl
Standard InCHI:	InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1
Standard InCHIKey:	SRBJWIBAMIKCMV-GFCCVEGCSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3340

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	610
0.1-0.2	9446
0.2-0.3	11212
0.3-0.4	6040
0.4-0.5	2070
0.5-0.6	1426
0.6-0.7	86
0.7-0.8	0
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
Remote Similarity	0.6897	NPC116961
Remote Similarity	0.6796	NPC317054
Remote Similarity	0.6667	NPC56271
Remote Similarity	0.6639	NPC471614
Remote Similarity	0.6634	NPC477591
Remote Similarity	0.6569	NPC470203
Remote Similarity	0.6532	NPC19872
Remote Similarity	0.652	NPC470204
Remote Similarity	0.6485	NPC476219
Remote Similarity	0.6462	NPC315348
Remote Similarity	0.6462	NPC32002
Remote Similarity	0.6393	NPC30540
Remote Similarity	0.6373	NPC476464
Remote Similarity	0.6372	NPC476138
Remote Similarity	0.6372	NPC245816
Remote Similarity	0.6359	NPC122141
Remote Similarity	0.6333	NPC314954
Remote Similarity	0.6329	NPC225018
Remote Similarity	0.6323	NPC267928
Remote Similarity	0.6322	NPC469554
Remote Similarity	0.6308	NPC12649
Remote Similarity	0.6267	NPC284678
Remote Similarity	0.6266	NPC476287
Remote Similarity	0.6244	NPC476297
Remote Similarity	0.6238	NPC179787
Remote Similarity	0.6238	NPC201380
Remote Similarity	0.6229	NPC197141
Remote Similarity	0.6225	NPC470233
Remote Similarity	0.6223	NPC471603
Remote Similarity	0.6223	NPC26679
Remote Similarity	0.6215	NPC280852
Remote Similarity	0.6214	NPC160666
Remote Similarity	0.6211	NPC469308
Remote Similarity	0.6207	NPC321911
Remote Similarity	0.6195	NPC325903
Remote Similarity	0.6193	NPC108011
Remote Similarity	0.619	NPC287208
Remote Similarity	0.6189	NPC101543
Remote Similarity	0.6188	NPC63545
Remote Similarity	0.6175	NPC307191
Remote Similarity	0.6165	NPC120070
Remote Similarity	0.6161	NPC49217
Remote Similarity	0.6158	NPC469811
Remote Similarity	0.615	NPC265576
Remote Similarity	0.6144	NPC251936
Remote Similarity	0.6144	NPC472027
Remote Similarity	0.6143	NPC316018
Remote Similarity	0.6143	NPC478182
Remote Similarity	0.6143	NPC314058
Remote Similarity	0.6143	NPC316359
Remote Similarity	0.6143	NPC315617
Remote Similarity	0.6137	NPC123976
Remote Similarity	0.6137	NPC167860
Remote Similarity	0.6129	NPC314919
Remote Similarity	0.6129	NPC16659
Remote Similarity	0.6121	NPC111624
Remote Similarity	0.6106	NPC236711
Remote Similarity	0.6098	NPC40070
Remote Similarity	0.6096	NPC176538
Remote Similarity	0.6094	NPC185782
Remote Similarity	0.6083	NPC265710
Remote Similarity	0.6078	NPC470111
Remote Similarity	0.6073	NPC158055
Remote Similarity	0.6073	NPC48938
Remote Similarity	0.607	NPC232727
Remote Similarity	0.6068	NPC469975
Remote Similarity	0.6066	NPC478184
Remote Similarity	0.6061	NPC470500
Remote Similarity	0.6059	NPC473757
Remote Similarity	0.6052	NPC116555
Remote Similarity	0.6044	NPC198673
Remote Similarity	0.6043	NPC242923
Remote Similarity	0.6043	NPC471617
Remote Similarity	0.603	NPC314102
Remote Similarity	0.603	NPC251722
Remote Similarity	0.6027	NPC161887
Remote Similarity	0.6025	NPC107160
Remote Similarity	0.6018	NPC20249
Remote Similarity	0.6017	NPC471506
Remote Similarity	0.6009	NPC168911
Remote Similarity	0.6009	NPC56233
Remote Similarity	0.6	NPC290689
Remote Similarity	0.6	NPC293487
Remote Similarity	0.6	NPC300238
Remote Similarity	0.6	NPC5145
Remote Similarity	0.6	NPC250178
Remote Similarity	0.5992	NPC234078
Remote Similarity	0.5992	NPC221100
Remote Similarity	0.5991	NPC78375
Remote Similarity	0.5991	NPC476446
Remote Similarity	0.5991	NPC469813
Remote Similarity	0.5991	NPC317105
Remote Similarity	0.5983	NPC476167
Remote Similarity	0.5977	NPC472031
Remote Similarity	0.5977	NPC472067
Remote Similarity	0.5977	NPC472066
Remote Similarity	0.5976	NPC115595
Remote Similarity	0.5973	NPC84853
Remote Similarity	0.5969	NPC282398
Remote Similarity	0.5968	NPC180504
Remote Similarity	0.5966	NPC475288
Remote Similarity	0.5963	NPC240088
Remote Similarity	0.5963	NPC473380
Remote Similarity	0.5961	NPC472068
Remote Similarity	0.5955	NPC219963
Remote Similarity	0.5952	NPC469897
Remote Similarity	0.595	NPC471312
Remote Similarity	0.595	NPC150259
Remote Similarity	0.5941	NPC177996
Remote Similarity	0.5941	NPC147983
Remote Similarity	0.5941	NPC8022
Remote Similarity	0.5941	NPC470799
Remote Similarity	0.594	NPC166492
Remote Similarity	0.594	NPC473362
Remote Similarity	0.5939	NPC101165
Remote Similarity	0.5939	NPC471322
Remote Similarity	0.5939	NPC192315
Remote Similarity	0.5939	NPC239954
Remote Similarity	0.5939	NPC212213
Remote Similarity	0.5938	NPC472289
Remote Similarity	0.5935	NPC478183
Remote Similarity	0.5934	NPC193267
Remote Similarity	0.5934	NPC213530
Remote Similarity	0.5934	NPC292958
Remote Similarity	0.5933	NPC477815
Remote Similarity	0.5929	NPC324149
Remote Similarity	0.5928	NPC471609
Remote Similarity	0.5926	NPC82331
Remote Similarity	0.5924	NPC56765
Remote Similarity	0.5923	NPC47059
Remote Similarity	0.5923	NPC264166
Remote Similarity	0.5923	NPC274291
Remote Similarity	0.5923	NPC165349
Remote Similarity	0.5923	NPC329708
Remote Similarity	0.5923	NPC118832
Remote Similarity	0.5918	NPC132631
Remote Similarity	0.5918	NPC103687
Remote Similarity	0.5917	NPC150048
Remote Similarity	0.5917	NPC203754
Remote Similarity	0.5915	NPC311276
Remote Similarity	0.5911	NPC231536
Remote Similarity	0.5911	NPC476454
Remote Similarity	0.5903	NPC226202
Remote Similarity	0.5902	NPC86288
Remote Similarity	0.5902	NPC204141
Remote Similarity	0.5901	NPC467063
Remote Similarity	0.5898	NPC471891
Remote Similarity	0.5897	NPC472064
Remote Similarity	0.5897	NPC238457
Remote Similarity	0.5896	NPC215584
Remote Similarity	0.5896	NPC44773
Remote Similarity	0.5894	NPC475258
Remote Similarity	0.5894	NPC282531
Remote Similarity	0.5894	NPC476492
Remote Similarity	0.589	NPC68354
Remote Similarity	0.5887	NPC315957
Remote Similarity	0.5882	NPC266551
Remote Similarity	0.5882	NPC191415
Remote Similarity	0.5882	NPC472434
Remote Similarity	0.588	NPC475774
Remote Similarity	0.588	NPC476518
Remote Similarity	0.588	NPC91895
Remote Similarity	0.5875	NPC470731
Remote Similarity	0.5874	NPC143872
Remote Similarity	0.5872	NPC275305
Remote Similarity	0.5872	NPC471579
Remote Similarity	0.5872	NPC37423
Remote Similarity	0.5869	NPC478185
Remote Similarity	0.5868	NPC308906
Remote Similarity	0.5859	NPC195268
Remote Similarity	0.5859	NPC256893
Remote Similarity	0.5859	NPC133140
Remote Similarity	0.5858	NPC54744
Remote Similarity	0.5857	NPC295228
Remote Similarity	0.5856	NPC472109
Remote Similarity	0.5856	NPC102755
Remote Similarity	0.5856	NPC472110
Remote Similarity	0.5855	NPC470505
Remote Similarity	0.5855	NPC285558
Remote Similarity	0.5855	NPC475070
Remote Similarity	0.5853	NPC121658
Remote Similarity	0.5853	NPC201634
Remote Similarity	0.5853	NPC14651
Remote Similarity	0.5851	NPC267811
Remote Similarity	0.5847	NPC476465
Remote Similarity	0.5845	NPC474958
Remote Similarity	0.5845	NPC114209
Remote Similarity	0.5844	NPC187558
Remote Similarity	0.5844	NPC4071
Remote Similarity	0.5844	NPC287437
Remote Similarity	0.5844	NPC476582
Remote Similarity	0.5844	NPC476578
Remote Similarity	0.5841	NPC95783
Remote Similarity	0.584	NPC141053
Remote Similarity	0.584	NPC54981
Remote Similarity	0.584	NPC208284
Remote Similarity	0.5838	NPC476131
Remote Similarity	0.5837	NPC64216
Remote Similarity	0.5837	NPC473761
Remote Similarity	0.5837	NPC130570

Drug Structure

NPD3340 OpenBabel08211703112D 28 30 0 0 1 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -5.1962 -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 -5.1962 0.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 2 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 -3.4641 0.0000 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 1.7321 0.0000 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 0.0000 -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 -4.3301 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -0.8660 -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 0.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 21 3 0 0 0 0 9 14 2 0 0 0 0 9 23 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 1 1 1 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007671
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	382.13
ALogP	0.4348
MLogP	2.67
XLogP	2.744
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	86.96
RO5 Violation	0