NPASS drugs

Drug Information

Drug ID:	NPD3424
Drug Name:
Molecular Formula:	C19H21FN4
Canonical SMILES:	Fc1ccc(cc1)Cn1c(=NC2CCNCC2)[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)
Standard InCHIKey:	SFOVDSLXFUGAIV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3424

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	660
0.1-0.2	7940
0.2-0.3	12891
0.3-0.4	5422
0.4-0.5	2794
0.5-0.6	1014
0.6-0.7	160
0.7-0.8	9
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	0.7727	NPC475915
Intermediate Similarity	0.7623	NPC291610
Intermediate Similarity	0.7445	NPC252794
Intermediate Similarity	0.7391	NPC145754
Intermediate Similarity	0.7377	NPC317642
Intermediate Similarity	0.7143	NPC288232
Intermediate Similarity	0.7133	NPC204141
Intermediate Similarity	0.7132	NPC164802
Intermediate Similarity	0.7032	NPC476219
Remote Similarity	0.6963	NPC313673
Remote Similarity	0.6963	NPC125416
Remote Similarity	0.6928	NPC109787
Remote Similarity	0.6923	NPC476297
Remote Similarity	0.687	NPC302790
Remote Similarity	0.6866	NPC296163
Remote Similarity	0.6866	NPC314141
Remote Similarity	0.6818	NPC114209
Remote Similarity	0.6792	NPC276085
Remote Similarity	0.6788	NPC192209
Remote Similarity	0.6788	NPC313449
Remote Similarity	0.6744	NPC474430
Remote Similarity	0.6708	NPC470203
Remote Similarity	0.6689	NPC88097
Remote Similarity	0.6667	NPC476950
Remote Similarity	0.6646	NPC470204
Remote Similarity	0.6625	NPC222029
Remote Similarity	0.6619	NPC264580
Remote Similarity	0.6618	NPC187036
Remote Similarity	0.66	NPC325252
Remote Similarity	0.6587	NPC108339
Remote Similarity	0.6587	NPC329430
Remote Similarity	0.6575	NPC473417
Remote Similarity	0.6564	NPC247987
Remote Similarity	0.6556	NPC125746
Remote Similarity	0.6541	NPC79618
Remote Similarity	0.6541	NPC434
Remote Similarity	0.6533	NPC198988
Remote Similarity	0.6519	NPC206592
Remote Similarity	0.6515	NPC313362
Remote Similarity	0.6508	NPC322040
Remote Similarity	0.6494	NPC473868
Remote Similarity	0.6494	NPC63157
Remote Similarity	0.6481	NPC474880
Remote Similarity	0.6481	NPC221786
Remote Similarity	0.6481	NPC475990
Remote Similarity	0.6478	NPC117032
Remote Similarity	0.6456	NPC473329
Remote Similarity	0.6442	NPC122141
Remote Similarity	0.6438	NPC469949
Remote Similarity	0.6429	NPC59084
Remote Similarity	0.6429	NPC242269
Remote Similarity	0.6429	NPC115611
Remote Similarity	0.6424	NPC471123
Remote Similarity	0.6414	NPC27740
Remote Similarity	0.64	NPC162417
Remote Similarity	0.64	NPC316104
Remote Similarity	0.6393	NPC229477
Remote Similarity	0.6392	NPC21605
Remote Similarity	0.6389	NPC283130
Remote Similarity	0.6389	NPC328683
Remote Similarity	0.6382	NPC218268
Remote Similarity	0.638	NPC300238
Remote Similarity	0.6376	NPC476687
Remote Similarity	0.6376	NPC476685
Remote Similarity	0.6376	NPC476689
Remote Similarity	0.6375	NPC469975
Remote Similarity	0.6375	NPC470233
Remote Similarity	0.6369	NPC264589
Remote Similarity	0.6364	NPC2823
Remote Similarity	0.6351	NPC9856
Remote Similarity	0.6341	NPC229173
Remote Similarity	0.6341	NPC68650
Remote Similarity	0.634	NPC469560
Remote Similarity	0.6335	NPC325903
Remote Similarity	0.6325	NPC2165
Remote Similarity	0.6325	NPC195507
Remote Similarity	0.6323	NPC284635
Remote Similarity	0.6323	NPC2949
Remote Similarity	0.6312	NPC33421
Remote Similarity	0.6312	NPC66936
Remote Similarity	0.6311	NPC169016
Remote Similarity	0.6303	NPC225018
Remote Similarity	0.6294	NPC317054
Remote Similarity	0.6279	NPC471320
Remote Similarity	0.6279	NPC471319
Remote Similarity	0.6275	NPC216159
Remote Similarity	0.6267	NPC53044
Remote Similarity	0.6266	NPC469735
Remote Similarity	0.625	NPC7067
Remote Similarity	0.625	NPC300299
Remote Similarity	0.6242	NPC20144
Remote Similarity	0.623	NPC134825
Remote Similarity	0.6226	NPC469740
Remote Similarity	0.6226	NPC143872
Remote Similarity	0.6225	NPC101165
Remote Similarity	0.622	NPC470926
Remote Similarity	0.6216	NPC478079
Remote Similarity	0.6207	NPC307191
Remote Similarity	0.6194	NPC130251
Remote Similarity	0.6194	NPC469974
Remote Similarity	0.619	NPC173991
Remote Similarity	0.6188	NPC469811
Remote Similarity	0.6182	NPC56765
Remote Similarity	0.6168	NPC317105
Remote Similarity	0.6164	NPC470440
Remote Similarity	0.6149	NPC321911
Remote Similarity	0.6149	NPC16659
Remote Similarity	0.6149	NPC146373
Remote Similarity	0.6149	NPC245244
Remote Similarity	0.6149	NPC166424
Remote Similarity	0.6149	NPC318086
Remote Similarity	0.6142	NPC191444
Remote Similarity	0.6136	NPC108011
Remote Similarity	0.6135	NPC295021
Remote Similarity	0.6133	NPC226662
Remote Similarity	0.6125	NPC63545
Remote Similarity	0.6124	NPC469330
Remote Similarity	0.6118	NPC471322
Remote Similarity	0.6118	NPC474897
Remote Similarity	0.6111	NPC40070
Remote Similarity	0.6102	NPC307396
Remote Similarity	0.6098	NPC119677
Remote Similarity	0.6096	NPC265605
Remote Similarity	0.6096	NPC182570
Remote Similarity	0.6096	NPC48564
Remote Similarity	0.6092	NPC265710
Remote Similarity	0.609	NPC207554
Remote Similarity	0.6087	NPC179787
Remote Similarity	0.6087	NPC201380
Remote Similarity	0.608	NPC258046
Remote Similarity	0.6075	NPC469308
Remote Similarity	0.6071	NPC21174
Remote Similarity	0.6071	NPC271797
Remote Similarity	0.6069	NPC280852
Remote Similarity	0.6067	NPC141612
Remote Similarity	0.6067	NPC17273
Remote Similarity	0.6067	NPC135601
Remote Similarity	0.6063	NPC176858
Remote Similarity	0.6054	NPC106118
Remote Similarity	0.6053	NPC22079
Remote Similarity	0.6053	NPC207428
Remote Similarity	0.6051	NPC22082
Remote Similarity	0.6051	NPC186284
Remote Similarity	0.6051	NPC73767
Remote Similarity	0.6051	NPC110126
Remote Similarity	0.6049	NPC282531
Remote Similarity	0.6045	NPC21429
Remote Similarity	0.6038	NPC136002
Remote Similarity	0.6037	NPC232798
Remote Similarity	0.6034	NPC14849
Remote Similarity	0.6026	NPC83214
Remote Similarity	0.6026	NPC105127
Remote Similarity	0.6013	NPC469779
Remote Similarity	0.6013	NPC469767
Remote Similarity	0.6013	NPC469784
Remote Similarity	0.6013	NPC469768
Remote Similarity	0.6013	NPC469780
Remote Similarity	0.6013	NPC469783
Remote Similarity	0.6013	NPC469761
Remote Similarity	0.6013	NPC475450
Remote Similarity	0.6012	NPC475763
Remote Similarity	0.6012	NPC328611
Remote Similarity	0.6	NPC267508
Remote Similarity	0.6	NPC131450
Remote Similarity	0.6	NPC250361
Remote Similarity	0.6	NPC49217
Remote Similarity	0.6	NPC182057
Remote Similarity	0.6	NPC147298
Remote Similarity	0.6	NPC120070
Remote Similarity	0.5989	NPC471609
Remote Similarity	0.5989	NPC256288
Remote Similarity	0.5988	NPC318065
Remote Similarity	0.5988	NPC206819
Remote Similarity	0.5988	NPC321617
Remote Similarity	0.5986	NPC268534
Remote Similarity	0.5978	NPC472539
Remote Similarity	0.5978	NPC470787
Remote Similarity	0.5978	NPC472540
Remote Similarity	0.5976	NPC476118
Remote Similarity	0.5975	NPC469766
Remote Similarity	0.5974	NPC184437
Remote Similarity	0.5974	NPC473930
Remote Similarity	0.5965	NPC317430
Remote Similarity	0.5964	NPC94167
Remote Similarity	0.5964	NPC172937
Remote Similarity	0.5962	NPC96102
Remote Similarity	0.596	NPC209389
Remote Similarity	0.5956	NPC328877
Remote Similarity	0.5955	NPC2933
Remote Similarity	0.5949	NPC104483
Remote Similarity	0.5949	NPC471164
Remote Similarity	0.5949	NPC301760
Remote Similarity	0.5948	NPC282398
Remote Similarity	0.5947	NPC225400
Remote Similarity	0.5946	NPC41174
Remote Similarity	0.5946	NPC472542
Remote Similarity	0.5946	NPC472541
Remote Similarity	0.5944	NPC143156
Remote Similarity	0.5943	NPC473380
Remote Similarity	0.5943	NPC240088

Drug Structure

NPD3424 OpenBabel08211703112D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 0.9706 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 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -0.0885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 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 5.4945 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 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 21 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001035
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	123618
ChEBI
CAS Number

Drug Properties

Molecular Weight	324.18
ALogP	-1.1139
MLogP	3
XLogP	5.09
HDA	4
HBD	2
Rotatable Bonds	4
TPSA	39.66
RO5 Violation	1