NPASS drugs

Drug Information

Drug ID:	NPD1262
Drug Name:	Antiparasitics, Immtech
Molecular Formula:	C14H13N5
Canonical SMILES:	NC(=N)c1ccc2c(c1)[nH]c1c2ccc(c1)C(=N)N
Standard InCHI:	InChI=1S/C14H13N5/c15-13(16)7-1-3-9-10-4-2-8(14(17)18)6-12(10)19-11(9)5-7/h1-6,19H,(H3,15,16)(H3,17,18)
Standard InCHIKey:	YMCKPWYBRAQGCR-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1262

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	904
0.1-0.2	8762
0.2-0.3	13081
0.3-0.4	4656
0.4-0.5	1526
0.5-0.6	1047
0.6-0.7	663
0.7-0.8	191
0.8-0.85	47
0.85-0.9	10
0.9-0.95	3
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	0.9225	NPC250361
High Similarity	0.9084	NPC473762
High Similarity	0.9015	NPC473587
High Similarity	0.8978	NPC312092
High Similarity	0.8947	NPC475428
High Similarity	0.8881	NPC179365
High Similarity	0.8881	NPC475450
High Similarity	0.8815	NPC473930
High Similarity	0.8806	NPC22079
High Similarity	0.8769	NPC41174
High Similarity	0.8696	NPC125746
High Similarity	0.8551	NPC198988
High Similarity	0.8531	NPC204141
Intermediate Similarity	0.8489	NPC325252
Intermediate Similarity	0.8472	NPC143872
Intermediate Similarity	0.8414	NPC477134
Intermediate Similarity	0.838	NPC115611
Intermediate Similarity	0.838	NPC284635
Intermediate Similarity	0.8357	NPC96102
Intermediate Similarity	0.8357	NPC218268
Intermediate Similarity	0.831	NPC88097
Intermediate Similarity	0.8299	NPC33421
Intermediate Similarity	0.8298	NPC105127
Intermediate Similarity	0.8298	NPC84911
Intermediate Similarity	0.8252	NPC59084
Intermediate Similarity	0.8252	NPC2949
Intermediate Similarity	0.8227	NPC261195
Intermediate Similarity	0.8227	NPC29886
Intermediate Similarity	0.8219	NPC288838
Intermediate Similarity	0.8194	NPC473868
Intermediate Similarity	0.8194	NPC63157
Intermediate Similarity	0.8182	NPC110126
Intermediate Similarity	0.8182	NPC162689
Intermediate Similarity	0.8182	NPC73767
Intermediate Similarity	0.8182	NPC54102
Intermediate Similarity	0.8158	NPC215584
Intermediate Similarity	0.8158	NPC44773
Intermediate Similarity	0.8125	NPC469784
Intermediate Similarity	0.8125	NPC469767
Intermediate Similarity	0.8125	NPC469780
Intermediate Similarity	0.8125	NPC469779
Intermediate Similarity	0.8125	NPC279081
Intermediate Similarity	0.8125	NPC469761
Intermediate Similarity	0.8125	NPC469783
Intermediate Similarity	0.8125	NPC469768
Intermediate Similarity	0.8095	NPC63545
Intermediate Similarity	0.8082	NPC242556
Intermediate Similarity	0.8071	NPC82295
Intermediate Similarity	0.8069	NPC469766
Intermediate Similarity	0.8054	NPC53947
Intermediate Similarity	0.8041	NPC469811
Intermediate Similarity	0.8041	NPC179787
Intermediate Similarity	0.8041	NPC201380
Intermediate Similarity	0.8039	NPC122141
Intermediate Similarity	0.8039	NPC470204
Intermediate Similarity	0.803	NPC148140
Intermediate Similarity	0.8027	NPC470440
Intermediate Similarity	0.8026	NPC286427
Intermediate Similarity	0.8014	NPC190296
Intermediate Similarity	0.8	NPC230002
Intermediate Similarity	0.7987	NPC321911
Intermediate Similarity	0.7987	NPC470203
Intermediate Similarity	0.7974	NPC41257
Intermediate Similarity	0.7974	NPC318065
Intermediate Similarity	0.7974	NPC56765
Intermediate Similarity	0.7974	NPC206819
Intermediate Similarity	0.797	NPC81561
Intermediate Similarity	0.7947	NPC232798
Intermediate Similarity	0.7947	NPC325903
Intermediate Similarity	0.7919	NPC114209
Intermediate Similarity	0.7919	NPC21605
Intermediate Similarity	0.7905	NPC159856
Intermediate Similarity	0.7905	NPC314372
Intermediate Similarity	0.7867	NPC124005
Intermediate Similarity	0.7867	NPC37548
Intermediate Similarity	0.7857	NPC474880
Intermediate Similarity	0.7857	NPC475990
Intermediate Similarity	0.7857	NPC221786
Intermediate Similarity	0.7843	NPC184476
Intermediate Similarity	0.7826	NPC122718
Intermediate Similarity	0.7821	NPC162799
Intermediate Similarity	0.7821	NPC90723
Intermediate Similarity	0.7821	NPC247987
Intermediate Similarity	0.7815	NPC148592
Intermediate Similarity	0.7806	NPC229173
Intermediate Similarity	0.78	NPC471957
Intermediate Similarity	0.7794	NPC215519
Intermediate Similarity	0.7792	NPC216643
Intermediate Similarity	0.7771	NPC17751
Intermediate Similarity	0.7771	NPC280864
Intermediate Similarity	0.7748	NPC2272
Intermediate Similarity	0.7742	NPC135141
Intermediate Similarity	0.7742	NPC92796
Intermediate Similarity	0.7697	NPC24678
Intermediate Similarity	0.7697	NPC105818
Intermediate Similarity	0.7677	NPC236711
Intermediate Similarity	0.7677	NPC76982
Intermediate Similarity	0.7662	NPC471458
Intermediate Similarity	0.7662	NPC470507
Intermediate Similarity	0.7662	NPC38736
Intermediate Similarity	0.7647	NPC470233
Intermediate Similarity	0.7647	NPC216713
Intermediate Similarity	0.7647	NPC470823
Intermediate Similarity	0.7632	NPC187951
Intermediate Similarity	0.7628	NPC474791
Intermediate Similarity	0.7616	NPC129042
Intermediate Similarity	0.7613	NPC285469
Intermediate Similarity	0.7613	NPC141353
Intermediate Similarity	0.7597	NPC469786
Intermediate Similarity	0.7597	NPC259644
Intermediate Similarity	0.7597	NPC73952
Intermediate Similarity	0.7597	NPC469760
Intermediate Similarity	0.7597	NPC469763
Intermediate Similarity	0.7597	NPC141926
Intermediate Similarity	0.7597	NPC200214
Intermediate Similarity	0.7597	NPC25008
Intermediate Similarity	0.7597	NPC469765
Intermediate Similarity	0.7595	NPC472587
Intermediate Similarity	0.7595	NPC317105
Intermediate Similarity	0.7564	NPC299594
Intermediate Similarity	0.7548	NPC75540
Intermediate Similarity	0.7548	NPC212376
Intermediate Similarity	0.7548	NPC476297
Intermediate Similarity	0.7548	NPC80597
Intermediate Similarity	0.7548	NPC70922
Intermediate Similarity	0.7548	NPC211572
Intermediate Similarity	0.7548	NPC476219
Intermediate Similarity	0.7548	NPC34844
Intermediate Similarity	0.7532	NPC225018
Intermediate Similarity	0.7516	NPC194411
Intermediate Similarity	0.7516	NPC474897
Intermediate Similarity	0.75	NPC49217
Intermediate Similarity	0.75	NPC169433
Intermediate Similarity	0.75	NPC469785
Intermediate Similarity	0.7468	NPC279918
Intermediate Similarity	0.7468	NPC473320
Intermediate Similarity	0.7453	NPC63751
Intermediate Similarity	0.7452	NPC469762
Intermediate Similarity	0.745	NPC104483
Intermediate Similarity	0.7438	NPC274229
Intermediate Similarity	0.7432	NPC150259
Intermediate Similarity	0.7432	NPC314102
Intermediate Similarity	0.7432	NPC251722
Intermediate Similarity	0.7423	NPC477611
Intermediate Similarity	0.7421	NPC16667
Intermediate Similarity	0.7421	NPC282231
Intermediate Similarity	0.741	NPC88110
Intermediate Similarity	0.7407	NPC280548
Intermediate Similarity	0.7386	NPC316069
Intermediate Similarity	0.7379	NPC282398
Intermediate Similarity	0.7378	NPC37423
Intermediate Similarity	0.7378	NPC280297
Intermediate Similarity	0.7378	NPC275305
Intermediate Similarity	0.7376	NPC46358
Intermediate Similarity	0.7375	NPC21174
Intermediate Similarity	0.7375	NPC271797
Intermediate Similarity	0.7375	NPC271734
Intermediate Similarity	0.7375	NPC8104
Intermediate Similarity	0.7365	NPC307191
Intermediate Similarity	0.7358	NPC131718
Intermediate Similarity	0.7349	NPC176199
Intermediate Similarity	0.7349	NPC215795
Intermediate Similarity	0.7348	NPC302790
Intermediate Similarity	0.7346	NPC154293
Intermediate Similarity	0.7343	NPC476140
Intermediate Similarity	0.7333	NPC280852
Intermediate Similarity	0.7325	NPC207726
Intermediate Similarity	0.7317	NPC313791
Intermediate Similarity	0.7303	NPC20144
Intermediate Similarity	0.7301	NPC97343
Intermediate Similarity	0.7296	NPC230869
Intermediate Similarity	0.7289	NPC473380
Intermediate Similarity	0.7289	NPC68354
Intermediate Similarity	0.7289	NPC240088
Intermediate Similarity	0.7289	NPC59269
Intermediate Similarity	0.7284	NPC160105
Intermediate Similarity	0.7284	NPC474561
Intermediate Similarity	0.7284	NPC49954
Intermediate Similarity	0.7284	NPC54988
Intermediate Similarity	0.7278	NPC21429
Intermediate Similarity	0.7278	NPC51054
Intermediate Similarity	0.7273	NPC478186
Intermediate Similarity	0.7267	NPC311276
Intermediate Similarity	0.7261	NPC161108
Intermediate Similarity	0.7256	NPC82331
Intermediate Similarity	0.7239	NPC201700
Intermediate Similarity	0.7239	NPC317430
Intermediate Similarity	0.7226	NPC470111
Intermediate Similarity	0.7222	NPC115232
Intermediate Similarity	0.7219	NPC19679
Intermediate Similarity	0.7212	NPC474409
Intermediate Similarity	0.7212	NPC97525
Intermediate Similarity	0.7212	NPC252572
Intermediate Similarity	0.7211	NPC101165
Intermediate Similarity	0.7205	NPC214106
Intermediate Similarity	0.7195	NPC471943
Intermediate Similarity	0.7188	NPC6436
Intermediate Similarity	0.7188	NPC67056
Intermediate Similarity	0.7188	NPC300238
Intermediate Similarity	0.7186	NPC284775

Drug Structure

NPD1262 OpenBabel08211700192D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5297 -1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 -1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 0.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 -0.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -0.5731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 0.9673 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 -4.6252 1.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 -0.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -1.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 -0.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 1.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 1.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007380
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	251.12
ALogP	-1.3736
MLogP	2.45
XLogP	2.12
HDA	5
HBD	5
Rotatable Bonds	4
TPSA	115.53
RO5 Violation	0