NPASS drugs

Drug Information

Drug ID:	NPD3401
Drug Name:
Molecular Formula:	C19H20N2S
Canonical SMILES:	CN(CCSc1nc2ccccc2cc1c1ccccc1)C
Standard InCHI:	InChI=1S/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3
Standard InCHIKey:	HYOLQGVNMQNERE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3401

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	669
0.1-0.2	7566
0.2-0.3	13852
0.3-0.4	4865
0.4-0.5	1933
0.5-0.6	1368
0.6-0.7	500
0.7-0.8	128
0.8-0.85	9
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	0.8406	NPC476140
Intermediate Similarity	0.8333	NPC251722
Intermediate Similarity	0.8333	NPC314102
Intermediate Similarity	0.8222	NPC162689
Intermediate Similarity	0.8222	NPC54102
Intermediate Similarity	0.8212	NPC148592
Intermediate Similarity	0.8148	NPC81561
Intermediate Similarity	0.8129	NPC122718
Intermediate Similarity	0.8074	NPC148140
Intermediate Similarity	0.7871	NPC161108
Intermediate Similarity	0.7852	NPC104483
Intermediate Similarity	0.7842	NPC215519
Intermediate Similarity	0.7823	NPC198988
Intermediate Similarity	0.7815	NPC20144
Intermediate Similarity	0.78	NPC2949
Intermediate Similarity	0.78	NPC59084
Intermediate Similarity	0.7748	NPC63157
Intermediate Similarity	0.7748	NPC473868
Intermediate Similarity	0.7733	NPC88097
Intermediate Similarity	0.7692	NPC470823
Intermediate Similarity	0.7676	NPC46358
Intermediate Similarity	0.7667	NPC169433
Intermediate Similarity	0.7651	NPC325252
Intermediate Similarity	0.7628	NPC33421
Intermediate Similarity	0.7628	NPC40070
Intermediate Similarity	0.7619	NPC475450
Intermediate Similarity	0.7613	NPC21605
Intermediate Similarity	0.76	NPC150259
Intermediate Similarity	0.758	NPC216713
Intermediate Similarity	0.7561	NPC91895
Intermediate Similarity	0.7551	NPC22079
Intermediate Similarity	0.7517	NPC250361
Intermediate Similarity	0.7484	NPC285731
Intermediate Similarity	0.7484	NPC476219
Intermediate Similarity	0.7483	NPC473587
Intermediate Similarity	0.7468	NPC320863
Intermediate Similarity	0.7456	NPC164228
Intermediate Similarity	0.7453	NPC474791
Intermediate Similarity	0.7453	NPC221786
Intermediate Similarity	0.7453	NPC474880
Intermediate Similarity	0.7453	NPC475990
Intermediate Similarity	0.7451	NPC115611
Intermediate Similarity	0.745	NPC473930
Intermediate Similarity	0.7432	NPC475428
Intermediate Similarity	0.7421	NPC200214
Intermediate Similarity	0.7415	NPC473762
Intermediate Similarity	0.7407	NPC229173
Intermediate Similarity	0.7403	NPC88121
Intermediate Similarity	0.7389	NPC470111
Intermediate Similarity	0.7389	NPC471957
Intermediate Similarity	0.7386	NPC73767
Intermediate Similarity	0.7383	NPC179365
Intermediate Similarity	0.7375	NPC476297
Intermediate Similarity	0.7372	NPC470440
Intermediate Similarity	0.7358	NPC470233
Intermediate Similarity	0.7346	NPC56765
Intermediate Similarity	0.7346	NPC6436
Intermediate Similarity	0.7338	NPC469780
Intermediate Similarity	0.7338	NPC469768
Intermediate Similarity	0.7338	NPC469779
Intermediate Similarity	0.7338	NPC469783
Intermediate Similarity	0.7338	NPC469761
Intermediate Similarity	0.7338	NPC469767
Intermediate Similarity	0.7338	NPC469784
Intermediate Similarity	0.7324	NPC91958
Intermediate Similarity	0.7312	NPC325903
Intermediate Similarity	0.7305	NPC476566
Intermediate Similarity	0.7303	NPC218268
Intermediate Similarity	0.7296	NPC53947
Intermediate Similarity	0.729	NPC469766
Intermediate Similarity	0.7278	NPC201380
Intermediate Similarity	0.7278	NPC179787
Intermediate Similarity	0.7273	NPC316811
Intermediate Similarity	0.7273	NPC32002
Intermediate Similarity	0.7273	NPC315348
Intermediate Similarity	0.7273	NPC110126
Intermediate Similarity	0.7273	NPC2165
Intermediate Similarity	0.7273	NPC195507
Intermediate Similarity	0.7261	NPC204141
Intermediate Similarity	0.7261	NPC469525
Intermediate Similarity	0.7255	NPC84911
Intermediate Similarity	0.7241	NPC41174
Intermediate Similarity	0.7233	NPC321911
Intermediate Similarity	0.7226	NPC284635
Intermediate Similarity	0.7222	NPC51054
Intermediate Similarity	0.7215	NPC288838
Intermediate Similarity	0.7215	NPC478186
Intermediate Similarity	0.7215	NPC63545
Intermediate Similarity	0.7212	NPC478182
Intermediate Similarity	0.7195	NPC44773
Intermediate Similarity	0.7195	NPC255229
Intermediate Similarity	0.7195	NPC215584
Intermediate Similarity	0.7195	NPC81229
Intermediate Similarity	0.719	NPC29886
Intermediate Similarity	0.719	NPC96102
Intermediate Similarity	0.719	NPC261195
Intermediate Similarity	0.717	NPC469811
Intermediate Similarity	0.7161	NPC312092
Intermediate Similarity	0.7152	NPC86288
Intermediate Similarity	0.7152	NPC194881
Intermediate Similarity	0.7143	NPC105127
Intermediate Similarity	0.7143	NPC474897
Intermediate Similarity	0.7135	NPC248454
Intermediate Similarity	0.7134	NPC206819
Intermediate Similarity	0.7134	NPC318065
Intermediate Similarity	0.7133	NPC297486
Intermediate Similarity	0.7133	NPC471402
Intermediate Similarity	0.7133	NPC240136
Intermediate Similarity	0.7115	NPC238499
Intermediate Similarity	0.7108	NPC21174
Intermediate Similarity	0.7108	NPC271797
Intermediate Similarity	0.7095	NPC273714
Intermediate Similarity	0.7086	NPC69914
Intermediate Similarity	0.7086	NPC282398
Intermediate Similarity	0.7083	NPC143603
Intermediate Similarity	0.7073	NPC216643
Intermediate Similarity	0.7073	NPC129721
Intermediate Similarity	0.7073	NPC286427
Intermediate Similarity	0.7063	NPC477134
Intermediate Similarity	0.7063	NPC192209
Intermediate Similarity	0.7062	NPC255909
Intermediate Similarity	0.7044	NPC314372
Intermediate Similarity	0.7042	NPC143156
Intermediate Similarity	0.7032	NPC125746
Intermediate Similarity	0.703	NPC293487
Intermediate Similarity	0.703	NPC477591
Intermediate Similarity	0.703	NPC41257
Intermediate Similarity	0.7027	NPC476322
Intermediate Similarity	0.7025	NPC190296
Intermediate Similarity	0.7021	NPC187036
Intermediate Similarity	0.702	NPC476131
Intermediate Similarity	0.7019	NPC2272
Intermediate Similarity	0.7019	NPC37548
Intermediate Similarity	0.7012	NPC476464
Intermediate Similarity	0.7006	NPC90723
Intermediate Similarity	0.7006	NPC317105
Intermediate Similarity	0.7006	NPC279081
Remote Similarity	0.6994	NPC281094
Remote Similarity	0.6981	NPC242556
Remote Similarity	0.6977	NPC280852
Remote Similarity	0.6975	NPC105818
Remote Similarity	0.6975	NPC24678
Remote Similarity	0.6971	NPC163055
Remote Similarity	0.697	NPC236711
Remote Similarity	0.6968	NPC66699
Remote Similarity	0.6966	NPC103119
Remote Similarity	0.6959	NPC290094
Remote Similarity	0.6946	NPC470203
Remote Similarity	0.6944	NPC313449
Remote Similarity	0.6939	NPC48564
Remote Similarity	0.6939	NPC265605
Remote Similarity	0.6939	NPC182570
Remote Similarity	0.6928	NPC135141
Remote Similarity	0.6928	NPC256893
Remote Similarity	0.6928	NPC92796
Remote Similarity	0.6928	NPC82295
Remote Similarity	0.6923	NPC478183
Remote Similarity	0.6919	NPC329688
Remote Similarity	0.6919	NPC189812
Remote Similarity	0.6915	NPC175916
Remote Similarity	0.6914	NPC187951
Remote Similarity	0.6906	NPC302790
Remote Similarity	0.6905	NPC478184
Remote Similarity	0.6901	NPC296163
Remote Similarity	0.6899	NPC230002
Remote Similarity	0.6894	NPC143872
Remote Similarity	0.6892	NPC329825
Remote Similarity	0.689	NPC73952
Remote Similarity	0.689	NPC469763
Remote Similarity	0.689	NPC259644
Remote Similarity	0.689	NPC469760
Remote Similarity	0.689	NPC469786
Remote Similarity	0.689	NPC138842
Remote Similarity	0.689	NPC200743
Remote Similarity	0.689	NPC25008
Remote Similarity	0.689	NPC469765
Remote Similarity	0.6886	NPC470204
Remote Similarity	0.6886	NPC122141
Remote Similarity	0.6882	NPC317430
Remote Similarity	0.6867	NPC316910
Remote Similarity	0.686	NPC161861
Remote Similarity	0.686	NPC472123
Remote Similarity	0.6859	NPC124636
Remote Similarity	0.6857	NPC168486
Remote Similarity	0.6857	NPC222592
Remote Similarity	0.6855	NPC277157
Remote Similarity	0.6848	NPC80597
Remote Similarity	0.6848	NPC38736
Remote Similarity	0.6848	NPC212376
Remote Similarity	0.6848	NPC70922
Remote Similarity	0.6848	NPC75540
Remote Similarity	0.6848	NPC211572
Remote Similarity	0.6848	NPC470507
Remote Similarity	0.6845	NPC225018
Remote Similarity	0.6845	NPC478185
Remote Similarity	0.6842	NPC287895
Remote Similarity	0.6842	NPC194411
Remote Similarity	0.6832	NPC159856
Remote Similarity	0.6824	NPC56233
Remote Similarity	0.6823	NPC193370

Drug Structure

NPD3401 OpenBabel08211703112D 22 24 0 0 0 0 0 0 0 0999 V2000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 -2.5981 -0.5000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 3.4641 0.0000 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 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 -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 0.8660 -0.5000 0.0000 C 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 4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006492
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122265
ChEBI
CAS Number

Drug Properties

Molecular Weight	308.13
ALogP	0.8316
MLogP	3.22
XLogP	6.587
HDA	2
HBD	0
Rotatable Bonds	7
TPSA	41.43
RO5 Violation	1