NPASS drugs

Drug Information

Drug ID:	NPD2864
Drug Name:	Falnidamol
Molecular Formula:	C18H19ClFN7
Canonical SMILES:	CN1CCC(CC1)Nc1ncc2c(n1)c(=Nc1ccc(c(c1)Cl)F)[nH]cn2
Standard InCHI:	InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)
Standard InCHIKey:	FTFRZXFNZVCRSK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2864

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	2265
0.1-0.2	13307
0.2-0.3	10747
0.3-0.4	2058
0.4-0.5	1588
0.5-0.6	823
0.6-0.7	100
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	0.7647	NPC120070
Intermediate Similarity	0.7399	NPC476464
Remote Similarity	0.6919	NPC317054
Remote Similarity	0.6789	NPC471609
Remote Similarity	0.6765	NPC216159
Remote Similarity	0.6744	NPC315348
Remote Similarity	0.6744	NPC32002
Remote Similarity	0.6667	NPC470203
Remote Similarity	0.6667	NPC476219
Remote Similarity	0.6612	NPC122141
Remote Similarity	0.6612	NPC470204
Remote Similarity	0.6584	NPC469308
Remote Similarity	0.6562	NPC84268
Remote Similarity	0.6556	NPC470233
Remote Similarity	0.6529	NPC101165
Remote Similarity	0.6486	NPC253687
Remote Similarity	0.6486	NPC225018
Remote Similarity	0.6467	NPC477591
Remote Similarity	0.6467	NPC300238
Remote Similarity	0.6464	NPC469975
Remote Similarity	0.6393	NPC476297
Remote Similarity	0.6389	NPC114209
Remote Similarity	0.6369	NPC245244
Remote Similarity	0.6369	NPC146373
Remote Similarity	0.6369	NPC166424
Remote Similarity	0.6354	NPC282531
Remote Similarity	0.6354	NPC280852
Remote Similarity	0.6348	NPC42483
Remote Similarity	0.6337	NPC471322
Remote Similarity	0.6333	NPC143872
Remote Similarity	0.6331	NPC469949
Remote Similarity	0.632	NPC56271
Remote Similarity	0.6319	NPC40070
Remote Similarity	0.6292	NPC476454
Remote Similarity	0.6283	NPC201634
Remote Similarity	0.6278	NPC204141
Remote Similarity	0.6277	NPC317105
Remote Similarity	0.6264	NPC321911
Remote Similarity	0.6258	NPC125416
Remote Similarity	0.6257	NPC20144
Remote Similarity	0.625	NPC325903
Remote Similarity	0.6237	NPC193740
Remote Similarity	0.623	NPC116961
Remote Similarity	0.6224	NPC307191
Remote Similarity	0.6209	NPC201380
Remote Similarity	0.6209	NPC469811
Remote Similarity	0.6209	NPC179787
Remote Similarity	0.6203	NPC475990
Remote Similarity	0.6201	NPC197068
Remote Similarity	0.6173	NPC16659
Remote Similarity	0.6164	NPC231655
Remote Similarity	0.6162	NPC108011
Remote Similarity	0.6162	NPC467063
Remote Similarity	0.6158	NPC314102
Remote Similarity	0.6158	NPC471312
Remote Similarity	0.6158	NPC251722
Remote Similarity	0.6154	NPC63545
Remote Similarity	0.615	NPC54981
Remote Similarity	0.6134	NPC471579
Remote Similarity	0.6122	NPC265710
Remote Similarity	0.6121	NPC471603
Remote Similarity	0.6119	NPC472289
Remote Similarity	0.6118	NPC27740
Remote Similarity	0.6117	NPC318065
Remote Similarity	0.6117	NPC206819
Remote Similarity	0.6117	NPC56765
Remote Similarity	0.6108	NPC316359
Remote Similarity	0.6108	NPC315617
Remote Similarity	0.6091	NPC314919
Remote Similarity	0.6091	NPC314281
Remote Similarity	0.6091	NPC40530
Remote Similarity	0.6089	NPC110126
Remote Similarity	0.6089	NPC88097
Remote Similarity	0.6089	NPC73767
Remote Similarity	0.6085	NPC116555
Remote Similarity	0.6067	NPC125746
Remote Similarity	0.6064	NPC167635
Remote Similarity	0.6056	NPC469783
Remote Similarity	0.6056	NPC469761
Remote Similarity	0.6056	NPC469768
Remote Similarity	0.6056	NPC469784
Remote Similarity	0.6056	NPC469767
Remote Similarity	0.6056	NPC469779
Remote Similarity	0.6056	NPC469780
Remote Similarity	0.6042	NPC49217
Remote Similarity	0.6037	NPC177996
Remote Similarity	0.6037	NPC147983
Remote Similarity	0.6032	NPC221786
Remote Similarity	0.6032	NPC474880
Remote Similarity	0.6029	NPC316018
Remote Similarity	0.6029	NPC314058
Remote Similarity	0.6023	NPC476322
Remote Similarity	0.6022	NPC469766
Remote Similarity	0.6021	NPC478184
Remote Similarity	0.6021	NPC478182
Remote Similarity	0.602	NPC474958
Remote Similarity	0.6011	NPC86288
Remote Similarity	0.601	NPC231536
Remote Similarity	0.6009	NPC267811
Remote Similarity	0.6009	NPC71238
Remote Similarity	0.6	NPC143156
Remote Similarity	0.6	NPC282398
Remote Similarity	0.599	NPC195507
Remote Similarity	0.599	NPC240088
Remote Similarity	0.599	NPC473380
Remote Similarity	0.599	NPC2165
Remote Similarity	0.5979	NPC469897
Remote Similarity	0.5979	NPC236711
Remote Similarity	0.5978	NPC105127
Remote Similarity	0.5978	NPC84911
Remote Similarity	0.5969	NPC297034
Remote Similarity	0.5969	NPC478185
Remote Similarity	0.5965	NPC46358
Remote Similarity	0.5949	NPC82331
Remote Similarity	0.5946	NPC470111
Remote Similarity	0.5946	NPC21605
Remote Similarity	0.5943	NPC476131
Remote Similarity	0.5941	NPC265605
Remote Similarity	0.5941	NPC48564
Remote Similarity	0.5941	NPC182570
Remote Similarity	0.5922	NPC29886
Remote Similarity	0.5922	NPC96102
Remote Similarity	0.5922	NPC325252
Remote Similarity	0.5922	NPC261195
Remote Similarity	0.5916	NPC229173
Remote Similarity	0.5912	NPC316811
Remote Similarity	0.5909	NPC69914
Remote Similarity	0.5907	NPC280864
Remote Similarity	0.5907	NPC17751
Remote Similarity	0.5897	NPC194411
Remote Similarity	0.5897	NPC164664
Remote Similarity	0.5886	NPC89490
Remote Similarity	0.5885	NPC265576
Remote Similarity	0.5882	NPC53947
Remote Similarity	0.5879	NPC115611
Remote Similarity	0.5876	NPC82295
Remote Similarity	0.5866	NPC198988
Remote Similarity	0.5864	NPC293487
Remote Similarity	0.5864	NPC41257
Remote Similarity	0.5862	NPC75999
Remote Similarity	0.5855	NPC90723
Remote Similarity	0.5855	NPC247987
Remote Similarity	0.5852	NPC475105
Remote Similarity	0.5852	NPC475090
Remote Similarity	0.5852	NPC329896
Remote Similarity	0.5847	NPC473868
Remote Similarity	0.5847	NPC63157
Remote Similarity	0.5842	NPC169586
Remote Similarity	0.5841	NPC107160
Remote Similarity	0.5838	NPC314372
Remote Similarity	0.582	NPC138842
Remote Similarity	0.5815	NPC190296
Remote Similarity	0.5814	NPC329825
Remote Similarity	0.5814	NPC175916
Remote Similarity	0.5812	NPC286427
Remote Similarity	0.5808	NPC37423
Remote Similarity	0.5808	NPC275305
Remote Similarity	0.5806	NPC288838
Remote Similarity	0.5801	NPC150259
Remote Similarity	0.5799	NPC471402
Remote Similarity	0.5799	NPC240136
Remote Similarity	0.5799	NPC297486
Remote Similarity	0.5798	NPC105818
Remote Similarity	0.5798	NPC24678
Remote Similarity	0.5797	NPC216550
Remote Similarity	0.5795	NPC49954
Remote Similarity	0.5795	NPC478183
Remote Similarity	0.5795	NPC474561
Remote Similarity	0.5792	NPC59084
Remote Similarity	0.5792	NPC279081
Remote Similarity	0.5792	NPC83381
Remote Similarity	0.5792	NPC284635
Remote Similarity	0.5787	NPC476686
Remote Similarity	0.5787	NPC476688
Remote Similarity	0.5787	NPC105758
Remote Similarity	0.5787	NPC66699
Remote Similarity	0.5786	NPC83987
Remote Similarity	0.5778	NPC130570
Remote Similarity	0.5775	NPC471617
Remote Similarity	0.5765	NPC63751
Remote Similarity	0.5765	NPC91958
Remote Similarity	0.5765	NPC278874
Remote Similarity	0.5759	NPC51054
Remote Similarity	0.5758	NPC27802
Remote Similarity	0.5753	NPC153980
Remote Similarity	0.5753	NPC6865
Remote Similarity	0.5751	NPC44773
Remote Similarity	0.5751	NPC215584
Remote Similarity	0.575	NPC68354
Remote Similarity	0.5749	NPC210123
Remote Similarity	0.5744	NPC274229
Remote Similarity	0.5743	NPC47596
Remote Similarity	0.5737	NPC73952
Remote Similarity	0.5737	NPC469765
Remote Similarity	0.5737	NPC200214
Remote Similarity	0.5737	NPC25008
Remote Similarity	0.5737	NPC259644
Remote Similarity	0.5737	NPC469763
Remote Similarity	0.5737	NPC469786
Remote Similarity	0.5737	NPC469760

Drug Structure

NPD2864 OpenBabel08211702562D 29 32 0 0 0 0 0 0 0 0999 V2000 1.7321 4.0000 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 0.8660 1.5000 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 0.8660 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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 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 1.7321 1.0000 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 -3.4641 3.0000 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 -0.8660 -1.5000 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 -1.7321 -0.0000 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 -3.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 F 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 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 27 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 27 1 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 11 25 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 26 2 0 0 0 0 17 23 1 0 0 0 0 17 24 2 3 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001789
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918508
ChEBI
CAS Number

Drug Properties

Molecular Weight	387.14
ALogP	-0.1949
MLogP	2.45
XLogP	3.087
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	77.8
RO5 Violation	0