NPASS drugs

Drug Information

Drug ID:	NPD2150
Drug Name:	1954U89
Molecular Formula:	C16H21N5
Canonical SMILES:	CCC(n1c(C)cc2c1ccc1c2c(=N)[nH]c(=N)[nH]1)CC
Standard InCHI:	InChI=1S/C16H21N5/c1-4-10(5-2)21-9(3)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-8,10H,4-5H2,1-3H3,(H4,17,18,19,20)
Standard InCHIKey:	YBHNZQJIFKDDHM-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2150

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	750
0.1-0.2	9480
0.2-0.3	13690
0.3-0.4	3144
0.4-0.5	1692
0.5-0.6	1334
0.6-0.7	603
0.7-0.8	184
0.8-0.85	12
0.85-0.9	1
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	0.8543	NPC204141
Intermediate Similarity	0.8397	NPC476297
Intermediate Similarity	0.8397	NPC476219
Intermediate Similarity	0.8224	NPC473868
Intermediate Similarity	0.8224	NPC63157
Intermediate Similarity	0.8205	NPC33421
Intermediate Similarity	0.8158	NPC59084
Intermediate Similarity	0.8079	NPC125746
Intermediate Similarity	0.8067	NPC198988
Intermediate Similarity	0.8039	NPC2949
Intermediate Similarity	0.8025	NPC470203
Intermediate Similarity	0.8013	NPC325252
Intermediate Similarity	0.8012	NPC56765
Intermediate Similarity	0.7974	NPC88097
Intermediate Similarity	0.7963	NPC470204
Intermediate Similarity	0.7962	NPC21605
Intermediate Similarity	0.7898	NPC143872
Intermediate Similarity	0.7866	NPC247987
Intermediate Similarity	0.7857	NPC104483
Intermediate Similarity	0.7821	NPC20144
Intermediate Similarity	0.78	NPC22079
Intermediate Similarity	0.7791	NPC206819
Intermediate Similarity	0.7791	NPC318065
Intermediate Similarity	0.7758	NPC90723
Intermediate Similarity	0.7742	NPC110126
Intermediate Similarity	0.7742	NPC73767
Intermediate Similarity	0.7711	NPC195507
Intermediate Similarity	0.7711	NPC2165
Intermediate Similarity	0.7692	NPC469783
Intermediate Similarity	0.7692	NPC469784
Intermediate Similarity	0.7692	NPC115611
Intermediate Similarity	0.7692	NPC469780
Intermediate Similarity	0.7692	NPC469768
Intermediate Similarity	0.7692	NPC469767
Intermediate Similarity	0.7692	NPC469761
Intermediate Similarity	0.7692	NPC469779
Intermediate Similarity	0.7683	NPC41257
Intermediate Similarity	0.7662	NPC218268
Intermediate Similarity	0.7643	NPC469766
Intermediate Similarity	0.764	NPC40070
Intermediate Similarity	0.7636	NPC215584
Intermediate Similarity	0.7636	NPC122141
Intermediate Similarity	0.7636	NPC44773
Intermediate Similarity	0.7632	NPC475450
Intermediate Similarity	0.7622	NPC286427
Intermediate Similarity	0.7619	NPC41174
Intermediate Similarity	0.7613	NPC150259
Intermediate Similarity	0.7613	NPC105127
Intermediate Similarity	0.7613	NPC84911
Intermediate Similarity	0.761	NPC470440
Intermediate Similarity	0.7576	NPC474880
Intermediate Similarity	0.7576	NPC475990
Intermediate Similarity	0.7576	NPC221786
Intermediate Similarity	0.7566	NPC282398
Intermediate Similarity	0.7548	NPC96102
Intermediate Similarity	0.7548	NPC261195
Intermediate Similarity	0.7548	NPC29886
Intermediate Similarity	0.7544	NPC317054
Intermediate Similarity	0.7533	NPC250361
Intermediate Similarity	0.753	NPC229173
Intermediate Similarity	0.7517	NPC81561
Intermediate Similarity	0.7516	NPC312092
Intermediate Similarity	0.7516	NPC179787
Intermediate Similarity	0.7516	NPC201380
Intermediate Similarity	0.7516	NPC477134
Intermediate Similarity	0.75	NPC251722
Intermediate Similarity	0.75	NPC473587
Intermediate Similarity	0.75	NPC314102
Intermediate Similarity	0.7485	NPC225018
Intermediate Similarity	0.7485	NPC470233
Intermediate Similarity	0.7471	NPC194411
Intermediate Similarity	0.747	NPC300238
Intermediate Similarity	0.747	NPC6436
Intermediate Similarity	0.7469	NPC321911
Intermediate Similarity	0.7456	NPC49217
Intermediate Similarity	0.7455	NPC51054
Intermediate Similarity	0.7453	NPC63545
Intermediate Similarity	0.7451	NPC475428
Intermediate Similarity	0.7448	NPC148140
Intermediate Similarity	0.7439	NPC232798
Intermediate Similarity	0.7434	NPC473762
Intermediate Similarity	0.7429	NPC307191
Intermediate Similarity	0.7423	NPC53947
Intermediate Similarity	0.7407	NPC469811
Intermediate Similarity	0.7403	NPC82295
Intermediate Similarity	0.7403	NPC179365
Intermediate Similarity	0.7391	NPC314372
Intermediate Similarity	0.7375	NPC190296
Intermediate Similarity	0.7371	NPC16659
Intermediate Similarity	0.7362	NPC37548
Intermediate Similarity	0.7358	NPC279081
Intermediate Similarity	0.7356	NPC473380
Intermediate Similarity	0.7356	NPC240088
Intermediate Similarity	0.7355	NPC473930
Intermediate Similarity	0.7349	NPC476464
Intermediate Similarity	0.7346	NPC288838
Intermediate Similarity	0.7345	NPC108011
Intermediate Similarity	0.7342	NPC169433
Intermediate Similarity	0.7341	NPC275305
Intermediate Similarity	0.7341	NPC37423
Intermediate Similarity	0.7337	NPC271797
Intermediate Similarity	0.7337	NPC21174
Intermediate Similarity	0.7333	NPC325903
Intermediate Similarity	0.7333	NPC46358
Intermediate Similarity	0.7329	NPC476566
Intermediate Similarity	0.7317	NPC105818
Intermediate Similarity	0.7317	NPC24678
Intermediate Similarity	0.7314	NPC265710
Intermediate Similarity	0.7301	NPC114209
Intermediate Similarity	0.7294	NPC17751
Intermediate Similarity	0.7294	NPC280864
Intermediate Similarity	0.729	NPC101165
Intermediate Similarity	0.7285	NPC27740
Intermediate Similarity	0.7267	NPC474897
Intermediate Similarity	0.7257	NPC68354
Intermediate Similarity	0.7256	NPC2272
Intermediate Similarity	0.725	NPC230002
Intermediate Similarity	0.725	NPC284635
Intermediate Similarity	0.7248	NPC215519
Intermediate Similarity	0.7246	NPC184476
Intermediate Similarity	0.723	NPC54102
Intermediate Similarity	0.723	NPC162689
Intermediate Similarity	0.7229	NPC469786
Intermediate Similarity	0.7229	NPC73952
Intermediate Similarity	0.7229	NPC469763
Intermediate Similarity	0.7229	NPC469760
Intermediate Similarity	0.7229	NPC469765
Intermediate Similarity	0.7229	NPC200214
Intermediate Similarity	0.7229	NPC259644
Intermediate Similarity	0.7229	NPC25008
Intermediate Similarity	0.7222	NPC242556
Intermediate Similarity	0.7219	NPC255229
Intermediate Similarity	0.7219	NPC81229
Intermediate Similarity	0.7216	NPC176199
Intermediate Similarity	0.7216	NPC215795
Intermediate Similarity	0.7202	NPC236711
Intermediate Similarity	0.72	NPC182570
Intermediate Similarity	0.72	NPC280852
Intermediate Similarity	0.72	NPC48564
Intermediate Similarity	0.72	NPC265605
Intermediate Similarity	0.7195	NPC471957
Intermediate Similarity	0.7195	NPC470111
Intermediate Similarity	0.7191	NPC19679
Intermediate Similarity	0.7186	NPC75540
Intermediate Similarity	0.7186	NPC211572
Intermediate Similarity	0.7186	NPC212376
Intermediate Similarity	0.7186	NPC470507
Intermediate Similarity	0.7186	NPC38736
Intermediate Similarity	0.7186	NPC80597
Intermediate Similarity	0.7186	NPC70922
Intermediate Similarity	0.7178	NPC159856
Intermediate Similarity	0.7171	NPC122718
Intermediate Similarity	0.7168	NPC280548
Intermediate Similarity	0.7167	NPC141612
Intermediate Similarity	0.7167	NPC17273
Intermediate Similarity	0.7167	NPC135601
Intermediate Similarity	0.7152	NPC187951
Intermediate Similarity	0.7143	NPC285469
Intermediate Similarity	0.7143	NPC189812
Intermediate Similarity	0.7143	NPC329688
Intermediate Similarity	0.7135	NPC317105
Intermediate Similarity	0.7135	NPC472587
Intermediate Similarity	0.7126	NPC82331
Intermediate Similarity	0.711	NPC317430
Intermediate Similarity	0.7108	NPC148592
Intermediate Similarity	0.7102	NPC474958
Intermediate Similarity	0.7101	NPC129721
Intermediate Similarity	0.7101	NPC216643
Intermediate Similarity	0.7086	NPC161861
Intermediate Similarity	0.7086	NPC472123
Intermediate Similarity	0.7083	NPC34844
Intermediate Similarity	0.7076	NPC194881
Intermediate Similarity	0.7073	NPC469525
Intermediate Similarity	0.7066	NPC470823
Intermediate Similarity	0.7059	NPC135141
Intermediate Similarity	0.7059	NPC92796
Intermediate Similarity	0.7056	NPC21429
Intermediate Similarity	0.7055	NPC314141
Intermediate Similarity	0.7052	NPC49954
Intermediate Similarity	0.7052	NPC160105
Intermediate Similarity	0.7052	NPC474561
Intermediate Similarity	0.7049	NPC95783
Intermediate Similarity	0.7048	NPC124005
Intermediate Similarity	0.7041	NPC469785
Intermediate Similarity	0.7037	NPC238499
Intermediate Similarity	0.7035	NPC478182
Intermediate Similarity	0.7035	NPC478184
Intermediate Similarity	0.7035	NPC162799
Intermediate Similarity	0.7029	NPC201634
Intermediate Similarity	0.7024	NPC141926
Intermediate Similarity	0.7013	NPC166424
Intermediate Similarity	0.7013	NPC146373
Intermediate Similarity	0.7013	NPC245244
Intermediate Similarity	0.7	NPC143603
Intermediate Similarity	0.7	NPC469762
Intermediate Similarity	0.7	NPC472110
Intermediate Similarity	0.7	NPC472109
Remote Similarity	0.6977	NPC282231
Remote Similarity	0.6977	NPC16667
Remote Similarity	0.6973	NPC477167

Drug Structure

NPD2150 OpenBabel08211701392D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6320 5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 5.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 4.2601 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 0.0000 2.0000 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 -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 -1.7321 -0.0000 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 0.8660 1.5000 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 -2.6831 3.3090 0.0000 N 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 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015294
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	283.18
ALogP	-0.5059
MLogP	2.67
XLogP	4.362
HDA	5
HBD	4
Rotatable Bonds	6
TPSA	76.69
RO5 Violation	0