NPASS drugs

Drug Information

Drug ID:	NPD2400
Drug Name:	EVT-201
Molecular Formula:	C17H17ClN6O2
Canonical SMILES:	CN(Cc1onc(n1)c1ncn2c1CN(C)C(=O)c1c2cccc1Cl)C
Standard InCHI:	InChI=1S/C17H17ClN6O2/c1-22(2)8-13-20-16(21-26-13)15-12-7-23(3)17(25)14-10(18)5-4-6-11(14)24(12)9-19-15/h4-6,9H,7-8H2,1-3H3
Standard InCHIKey:	JCYLWUVDHLVGER-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2400

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	742
0.1-0.2	10987
0.2-0.3	14067
0.3-0.4	1963
0.4-0.5	1987
0.5-0.6	1040
0.6-0.7	103
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	0.71	NPC267811
Remote Similarity	0.6974	NPC116555
Remote Similarity	0.6758	NPC476341
Remote Similarity	0.6743	NPC471609
Remote Similarity	0.6721	NPC935
Remote Similarity	0.6721	NPC267078
Remote Similarity	0.6694	NPC474357
Remote Similarity	0.668	NPC470323
Remote Similarity	0.662	NPC317054
Remote Similarity	0.658	NPC317701
Remote Similarity	0.6575	NPC16659
Remote Similarity	0.6575	NPC314281
Remote Similarity	0.6575	NPC40530
Remote Similarity	0.653	NPC265710
Remote Similarity	0.6504	NPC69843
Remote Similarity	0.6502	NPC141612
Remote Similarity	0.6502	NPC135601
Remote Similarity	0.6502	NPC17273
Remote Similarity	0.6468	NPC71238
Remote Similarity	0.6468	NPC469529
Remote Similarity	0.6429	NPC471193
Remote Similarity	0.6429	NPC153980
Remote Similarity	0.6429	NPC6865
Remote Similarity	0.6429	NPC471194
Remote Similarity	0.6413	NPC21429
Remote Similarity	0.6409	NPC240088
Remote Similarity	0.6409	NPC473380
Remote Similarity	0.6406	NPC32534
Remote Similarity	0.6402	NPC282247
Remote Similarity	0.6391	NPC134657
Remote Similarity	0.6389	NPC114637
Remote Similarity	0.6388	NPC476460
Remote Similarity	0.6387	NPC54981
Remote Similarity	0.6387	NPC72956
Remote Similarity	0.6383	NPC471191
Remote Similarity	0.6344	NPC324091
Remote Similarity	0.6339	NPC477003
Remote Similarity	0.6323	NPC191415
Remote Similarity	0.6311	NPC133003
Remote Similarity	0.6303	NPC472260
Remote Similarity	0.6281	NPC471192
Remote Similarity	0.6281	NPC470732
Remote Similarity	0.6274	NPC63109
Remote Similarity	0.6261	NPC326422
Remote Similarity	0.625	NPC242116
Remote Similarity	0.6235	NPC40455
Remote Similarity	0.6222	NPC102755
Remote Similarity	0.6221	NPC478182
Remote Similarity	0.6218	NPC243850
Remote Similarity	0.6214	NPC177996
Remote Similarity	0.6214	NPC147983
Remote Similarity	0.6203	NPC473376
Remote Similarity	0.6188	NPC284775
Remote Similarity	0.6182	NPC471943
Remote Similarity	0.6175	NPC116622
Remote Similarity	0.6174	NPC210123
Remote Similarity	0.6169	NPC476817
Remote Similarity	0.6164	NPC56233
Remote Similarity	0.6157	NPC470702
Remote Similarity	0.6157	NPC473218
Remote Similarity	0.6154	NPC474389
Remote Similarity	0.615	NPC270834
Remote Similarity	0.6147	NPC478184
Remote Similarity	0.6143	NPC151635
Remote Similarity	0.6133	NPC73994
Remote Similarity	0.6133	NPC88110
Remote Similarity	0.6132	NPC470703
Remote Similarity	0.6128	NPC74619
Remote Similarity	0.6128	NPC81535
Remote Similarity	0.6104	NPC473763
Remote Similarity	0.6104	NPC117244
Remote Similarity	0.6096	NPC308931
Remote Similarity	0.6096	NPC99939
Remote Similarity	0.6093	NPC476297
Remote Similarity	0.6085	NPC474916
Remote Similarity	0.6083	NPC477591
Remote Similarity	0.6083	NPC293487
Remote Similarity	0.6082	NPC470731
Remote Similarity	0.6079	NPC470205
Remote Similarity	0.6071	NPC156003
Remote Similarity	0.607	NPC476527
Remote Similarity	0.6068	NPC102592
Remote Similarity	0.6068	NPC79356
Remote Similarity	0.6067	NPC472259
Remote Similarity	0.6064	NPC253987
Remote Similarity	0.6064	NPC312942
Remote Similarity	0.6064	NPC327095
Remote Similarity	0.6054	NPC161861
Remote Similarity	0.6052	NPC304203
Remote Similarity	0.6052	NPC188821
Remote Similarity	0.6052	NPC474180
Remote Similarity	0.6044	NPC83774
Remote Similarity	0.6043	NPC17059
Remote Similarity	0.6018	NPC478183
Remote Similarity	0.6018	NPC11126
Remote Similarity	0.6018	NPC12649
Remote Similarity	0.6017	NPC473666
Remote Similarity	0.6016	NPC62995
Remote Similarity	0.6016	NPC19170
Remote Similarity	0.6	NPC128244
Remote Similarity	0.6	NPC295452
Remote Similarity	0.6	NPC171393
Remote Similarity	0.6	NPC54744
Remote Similarity	0.6	NPC94752
Remote Similarity	0.5992	NPC477004
Remote Similarity	0.5992	NPC237414
Remote Similarity	0.5992	NPC106118
Remote Similarity	0.5992	NPC238945
Remote Similarity	0.5991	NPC61011
Remote Similarity	0.5991	NPC91179
Remote Similarity	0.5984	NPC470729
Remote Similarity	0.5984	NPC477176
Remote Similarity	0.5983	NPC57398
Remote Similarity	0.5983	NPC228835
Remote Similarity	0.5982	NPC252572
Remote Similarity	0.5978	NPC77101
Remote Similarity	0.5975	NPC167710
Remote Similarity	0.5975	NPC471199
Remote Similarity	0.5973	NPC233380
Remote Similarity	0.5973	NPC64436
Remote Similarity	0.5973	NPC157583
Remote Similarity	0.5972	NPC281094
Remote Similarity	0.5966	NPC121327
Remote Similarity	0.5964	NPC91895
Remote Similarity	0.5961	NPC315062
Remote Similarity	0.5961	NPC474877
Remote Similarity	0.5956	NPC469938
Remote Similarity	0.5955	NPC478185
Remote Similarity	0.5948	NPC213629
Remote Similarity	0.5945	NPC297862
Remote Similarity	0.5938	NPC355
Remote Similarity	0.5932	NPC472116
Remote Similarity	0.5926	NPC266249
Remote Similarity	0.592	NPC474195
Remote Similarity	0.5918	NPC320968
Remote Similarity	0.5917	NPC143977
Remote Similarity	0.5913	NPC46895
Remote Similarity	0.5907	NPC174281
Remote Similarity	0.5907	NPC475286
Remote Similarity	0.5904	NPC475736
Remote Similarity	0.5898	NPC119006
Remote Similarity	0.5892	NPC295548
Remote Similarity	0.5891	NPC316411
Remote Similarity	0.5889	NPC474196
Remote Similarity	0.5889	NPC471615
Remote Similarity	0.5888	NPC478186
Remote Similarity	0.5885	NPC471155
Remote Similarity	0.5882	NPC171317
Remote Similarity	0.5878	NPC123839
Remote Similarity	0.5872	NPC476219
Remote Similarity	0.5865	NPC470787
Remote Similarity	0.5865	NPC472540
Remote Similarity	0.5865	NPC472539
Remote Similarity	0.5862	NPC471614
Remote Similarity	0.5861	NPC270241
Remote Similarity	0.586	NPC470111
Remote Similarity	0.5858	NPC19696
Remote Similarity	0.5858	NPC136957
Remote Similarity	0.5857	NPC272174
Remote Similarity	0.5853	NPC117032
Remote Similarity	0.5852	NPC24864
Remote Similarity	0.5845	NPC476464
Remote Similarity	0.5844	NPC225400
Remote Similarity	0.5843	NPC192712
Remote Similarity	0.584	NPC472541
Remote Similarity	0.584	NPC472542
Remote Similarity	0.5837	NPC267853
Remote Similarity	0.5833	NPC474896
Remote Similarity	0.5833	NPC234987
Remote Similarity	0.583	NPC158055
Remote Similarity	0.5826	NPC184932
Remote Similarity	0.5826	NPC295021
Remote Similarity	0.5826	NPC470677
Remote Similarity	0.5826	NPC472861
Remote Similarity	0.582	NPC472538
Remote Similarity	0.582	NPC54420
Remote Similarity	0.582	NPC470786
Remote Similarity	0.5819	NPC282103
Remote Similarity	0.5818	NPC477887
Remote Similarity	0.5818	NPC236711
Remote Similarity	0.5814	NPC244897
Remote Similarity	0.5812	NPC255909
Remote Similarity	0.5811	NPC470203
Remote Similarity	0.5811	NPC225018
Remote Similarity	0.5811	NPC194881
Remote Similarity	0.581	NPC31097
Remote Similarity	0.5809	NPC469308
Remote Similarity	0.5808	NPC35042
Remote Similarity	0.5805	NPC216550
Remote Similarity	0.5805	NPC272458
Remote Similarity	0.5802	NPC238499
Remote Similarity	0.5801	NPC117027
Remote Similarity	0.58	NPC244425
Remote Similarity	0.58	NPC15384
Remote Similarity	0.5798	NPC329765
Remote Similarity	0.5798	NPC48117
Remote Similarity	0.5798	NPC470730
Remote Similarity	0.5798	NPC477175
Remote Similarity	0.5798	NPC476526
Remote Similarity	0.5792	NPC293917

Drug Structure

NPD2400 OpenBabel08211702172D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.6799 1.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 4.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 2.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 2.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 3.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 2.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 3.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 4.4850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -0.0275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 1.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -0.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 1.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 3.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 1.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 4.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 19 2 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 20 2 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 23 1 0 0 0 0 17 25 2 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016808
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	372.11
ALogP	0.3119
MLogP	2.34
XLogP	1.633
HDA	6
HBD	0
Rotatable Bonds	7
TPSA	79.77
RO5 Violation	0