NPASS drugs

Drug Information

Drug ID:	NPD3341
Drug Name:
Molecular Formula:	C19H19FN4
Canonical SMILES:	Fc1ccc(cc1)c1ncn(c1c1ccncc1)C1CCNCC1
Standard InCHI:	InChI=1S/C19H19FN4/c20-16-3-1-14(2-4-16)18-19(15-5-9-21-10-6-15)24(13-23-18)17-7-11-22-12-8-17/h1-6,9-10,13,17,22H,7-8,11-12H2
Standard InCHIKey:	QBACMJFLMUCPNA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3341

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	937
0.1-0.2	11110
0.2-0.3	13079
0.3-0.4	2481
0.4-0.5	1409
0.5-0.6	1092
0.6-0.7	633
0.7-0.8	137
0.8-0.85	10
0.85-0.9	2
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
High Similarity	0.8639	NPC317054
High Similarity	0.8528	NPC476219
Intermediate Similarity	0.8494	NPC470203
Intermediate Similarity	0.8434	NPC470204
Intermediate Similarity	0.8214	NPC122141
Intermediate Similarity	0.8193	NPC476297
Intermediate Similarity	0.8182	NPC470233
Intermediate Similarity	0.8059	NPC225018
Intermediate Similarity	0.8024	NPC325903
Intermediate Similarity	0.8021	NPC469308
Intermediate Similarity	0.8012	NPC40070
Intermediate Similarity	0.8	NPC469811
Intermediate Similarity	0.7952	NPC321911
Intermediate Similarity	0.7939	NPC63545
Intermediate Similarity	0.7892	NPC179787
Intermediate Similarity	0.7892	NPC201380
Intermediate Similarity	0.7877	NPC307191
Intermediate Similarity	0.7853	NPC280852
Intermediate Similarity	0.7803	NPC317105
Intermediate Similarity	0.779	NPC108011
Intermediate Similarity	0.7771	NPC204141
Intermediate Similarity	0.7679	NPC114209
Intermediate Similarity	0.763	NPC300238
Intermediate Similarity	0.7619	NPC143872
Intermediate Similarity	0.76	NPC478184
Intermediate Similarity	0.7598	NPC471579
Intermediate Similarity	0.759	NPC116555
Intermediate Similarity	0.7576	NPC88097
Intermediate Similarity	0.7574	NPC470111
Intermediate Similarity	0.7572	NPC236711
Intermediate Similarity	0.7556	NPC474958
Intermediate Similarity	0.7543	NPC478185
Intermediate Similarity	0.753	NPC115611
Intermediate Similarity	0.7525	NPC471603
Intermediate Similarity	0.75	NPC478182
Intermediate Similarity	0.7486	NPC82331
Intermediate Similarity	0.747	NPC110126
Intermediate Similarity	0.747	NPC73767
Intermediate Similarity	0.7455	NPC105127
Intermediate Similarity	0.744	NPC20144
Intermediate Similarity	0.7432	NPC16659
Intermediate Similarity	0.7429	NPC293487
Intermediate Similarity	0.7429	NPC56765
Intermediate Similarity	0.7427	NPC282531
Intermediate Similarity	0.7425	NPC469768
Intermediate Similarity	0.7425	NPC469761
Intermediate Similarity	0.7425	NPC469783
Intermediate Similarity	0.7425	NPC469784
Intermediate Similarity	0.7425	NPC469779
Intermediate Similarity	0.7425	NPC469780
Intermediate Similarity	0.7425	NPC469767
Intermediate Similarity	0.7421	NPC146373
Intermediate Similarity	0.7421	NPC166424
Intermediate Similarity	0.7421	NPC245244
Intermediate Similarity	0.7416	NPC56233
Intermediate Similarity	0.7412	NPC288838
Intermediate Similarity	0.7394	NPC231536
Intermediate Similarity	0.7394	NPC96102
Intermediate Similarity	0.7384	NPC53947
Intermediate Similarity	0.7381	NPC469766
Intermediate Similarity	0.7377	NPC265710
Intermediate Similarity	0.736	NPC274229
Intermediate Similarity	0.736	NPC2165
Intermediate Similarity	0.736	NPC195507
Intermediate Similarity	0.7358	NPC27740
Intermediate Similarity	0.7349	NPC84911
Intermediate Similarity	0.7349	NPC314102
Intermediate Similarity	0.7349	NPC251722
Intermediate Similarity	0.734	NPC472289
Intermediate Similarity	0.733	NPC474880
Intermediate Similarity	0.733	NPC221786
Intermediate Similarity	0.733	NPC477591
Intermediate Similarity	0.733	NPC475990
Intermediate Similarity	0.7321	NPC284635
Intermediate Similarity	0.7318	NPC49217
Intermediate Similarity	0.7318	NPC478183
Intermediate Similarity	0.7306	NPC265576
Intermediate Similarity	0.7289	NPC29886
Intermediate Similarity	0.7289	NPC325252
Intermediate Similarity	0.7289	NPC261195
Intermediate Similarity	0.7288	NPC229173
Intermediate Similarity	0.7273	NPC216643
Intermediate Similarity	0.7267	NPC21605
Intermediate Similarity	0.7256	NPC82295
Intermediate Similarity	0.7256	NPC101165
Intermediate Similarity	0.7251	NPC86288
Intermediate Similarity	0.7246	NPC125746
Intermediate Similarity	0.7246	NPC150259
Intermediate Similarity	0.7238	NPC97343
Intermediate Similarity	0.7232	NPC206819
Intermediate Similarity	0.7232	NPC318065
Intermediate Similarity	0.7229	NPC198988
Intermediate Similarity	0.7228	NPC473380
Intermediate Similarity	0.7228	NPC240088
Intermediate Similarity	0.7219	NPC279081
Intermediate Similarity	0.7207	NPC247987
Intermediate Similarity	0.7206	NPC267811
Intermediate Similarity	0.7195	NPC69914
Intermediate Similarity	0.7191	NPC44773
Intermediate Similarity	0.7191	NPC215584
Intermediate Similarity	0.7176	NPC473868
Intermediate Similarity	0.7176	NPC63157
Intermediate Similarity	0.7159	NPC120070
Intermediate Similarity	0.7151	NPC253687
Intermediate Similarity	0.7151	NPC314372
Intermediate Similarity	0.7143	NPC476322
Intermediate Similarity	0.7143	NPC91895
Intermediate Similarity	0.7143	NPC469975
Intermediate Similarity	0.7143	NPC32534
Intermediate Similarity	0.7143	NPC282247
Intermediate Similarity	0.7135	NPC92796
Intermediate Similarity	0.7135	NPC41257
Intermediate Similarity	0.7135	NPC190296
Intermediate Similarity	0.7135	NPC135141
Intermediate Similarity	0.7134	NPC476131
Intermediate Similarity	0.7119	NPC476464
Intermediate Similarity	0.7118	NPC59084
Intermediate Similarity	0.7118	NPC230002
Intermediate Similarity	0.7111	NPC90723
Intermediate Similarity	0.7104	NPC201634
Intermediate Similarity	0.7086	NPC24678
Intermediate Similarity	0.7086	NPC105818
Intermediate Similarity	0.7083	NPC218268
Intermediate Similarity	0.7083	NPC216159
Intermediate Similarity	0.7081	NPC46358
Intermediate Similarity	0.7079	NPC286427
Intermediate Similarity	0.7072	NPC17751
Intermediate Similarity	0.7072	NPC280864
Intermediate Similarity	0.7063	NPC182570
Intermediate Similarity	0.7063	NPC48564
Intermediate Similarity	0.7063	NPC265605
Intermediate Similarity	0.7052	NPC159856
Intermediate Similarity	0.705	NPC475288
Intermediate Similarity	0.7049	NPC474897
Intermediate Similarity	0.7048	NPC471322
Intermediate Similarity	0.7027	NPC297034
Intermediate Similarity	0.7018	NPC2949
Intermediate Similarity	0.7006	NPC138842
Intermediate Similarity	0.7006	NPC73952
Intermediate Similarity	0.7006	NPC469786
Intermediate Similarity	0.7006	NPC259644
Intermediate Similarity	0.7006	NPC469760
Intermediate Similarity	0.7006	NPC469765
Intermediate Similarity	0.7006	NPC469763
Intermediate Similarity	0.7006	NPC25008
Intermediate Similarity	0.7006	NPC200214
Intermediate Similarity	0.7	NPC15102
Intermediate Similarity	0.7	NPC99939
Intermediate Similarity	0.7	NPC308931
Remote Similarity	0.6995	NPC69843
Remote Similarity	0.6995	NPC63751
Remote Similarity	0.6988	NPC282398
Remote Similarity	0.6973	NPC477611
Remote Similarity	0.6971	NPC471957
Remote Similarity	0.6966	NPC80597
Remote Similarity	0.6966	NPC212376
Remote Similarity	0.6966	NPC70922
Remote Similarity	0.6966	NPC211572
Remote Similarity	0.6966	NPC75540
Remote Similarity	0.6961	NPC54981
Remote Similarity	0.6957	NPC194411
Remote Similarity	0.6952	NPC59269
Remote Similarity	0.6947	NPC467063
Remote Similarity	0.6931	NPC191415
Remote Similarity	0.6931	NPC166492
Remote Similarity	0.6931	NPC473362
Remote Similarity	0.6927	NPC469785
Remote Similarity	0.6923	NPC21174
Remote Similarity	0.6923	NPC271797
Remote Similarity	0.6918	NPC471402
Remote Similarity	0.6918	NPC297486
Remote Similarity	0.6918	NPC240136
Remote Similarity	0.6915	NPC12649
Remote Similarity	0.6909	NPC39092
Remote Similarity	0.6901	NPC169433
Remote Similarity	0.6895	NPC471609
Remote Similarity	0.6895	NPC48938
Remote Similarity	0.6895	NPC102755
Remote Similarity	0.6893	NPC33421
Remote Similarity	0.6889	NPC469762
Remote Similarity	0.6878	NPC24864
Remote Similarity	0.6875	NPC141612
Remote Similarity	0.6875	NPC135601
Remote Similarity	0.6875	NPC91958
Remote Similarity	0.6875	NPC17273
Remote Similarity	0.6872	NPC324149
Remote Similarity	0.6872	NPC34844
Remote Similarity	0.686	NPC104483
Remote Similarity	0.6859	NPC284678
Remote Similarity	0.6857	NPC470440
Remote Similarity	0.6854	NPC470823
Remote Similarity	0.6854	NPC216713
Remote Similarity	0.6848	NPC474561
Remote Similarity	0.6848	NPC49954
Remote Similarity	0.6848	NPC160105
Remote Similarity	0.6845	NPC37423
Remote Similarity	0.6845	NPC275305
Remote Similarity	0.684	NPC130570
Remote Similarity	0.6837	NPC326422
Remote Similarity	0.6833	NPC171393

Drug Structure

NPD3341 OpenBabel08211703112D 25 28 0 0 0 0 0 0 0 0999 V2000 3.3122 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 0.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 0.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -3.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -0.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 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 -3.8042 -1.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 2 0 0 0 0 2 4 2 0 0 0 0 2 14 1 0 0 0 0 3 16 2 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001286
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9797240
ChEBI
CAS Number

Drug Properties

Molecular Weight	322.16
ALogP	-0.5307
MLogP	3
XLogP	3.548
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	42.74
RO5 Violation	0