NPASS drugs

Drug Information

Drug ID:	NPD1895
Drug Name:	YM-116
Molecular Formula:	C16H13N3
Canonical SMILES:	c1ncc([nH]1)Cc1ccc2c(c1)[nH]c1c2cccc1
Standard InCHI:	InChI=1S/C16H13N3/c1-2-4-15-13(3-1)14-6-5-11(8-16(14)19-15)7-12-9-17-10-18-12/h1-6,8-10,19H,7H2,(H,17,18)
Standard InCHIKey:	SHWQRVBJVFBWGP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1895

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	1017
0.1-0.2	11199
0.2-0.3	13005
0.3-0.4	2523
0.4-0.5	1289
0.5-0.6	1057
0.6-0.7	581
0.7-0.8	195
0.8-0.85	21
0.85-0.9	3
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	0.8727	NPC470203
High Similarity	0.8667	NPC470204
High Similarity	0.8509	NPC288838
Intermediate Similarity	0.8476	NPC325903
Intermediate Similarity	0.8452	NPC317105
Intermediate Similarity	0.8443	NPC122141
Intermediate Similarity	0.8354	NPC53947
Intermediate Similarity	0.8344	NPC469811
Intermediate Similarity	0.8293	NPC321911
Intermediate Similarity	0.8282	NPC63545
Intermediate Similarity	0.8274	NPC300238
Intermediate Similarity	0.8232	NPC179787
Intermediate Similarity	0.8232	NPC201380
Intermediate Similarity	0.8171	NPC143872
Intermediate Similarity	0.8158	NPC116555
Intermediate Similarity	0.8121	NPC114209
Intermediate Similarity	0.8114	NPC317054
Intermediate Similarity	0.8107	NPC216643
Intermediate Similarity	0.809	NPC307191
Intermediate Similarity	0.8059	NPC135141
Intermediate Similarity	0.8059	NPC92796
Intermediate Similarity	0.8012	NPC44773
Intermediate Similarity	0.8012	NPC215584
Intermediate Similarity	0.801	NPC267811
Intermediate Similarity	0.7966	NPC280852
Intermediate Similarity	0.7965	NPC225018
Intermediate Similarity	0.795	NPC96102
Intermediate Similarity	0.7933	NPC16659
Intermediate Similarity	0.7921	NPC473380
Intermediate Similarity	0.7921	NPC240088
Intermediate Similarity	0.7901	NPC84911
Intermediate Similarity	0.7901	NPC105127
Intermediate Similarity	0.7895	NPC236711
Intermediate Similarity	0.7892	NPC204141
Intermediate Similarity	0.7877	NPC265710
Intermediate Similarity	0.7866	NPC469784
Intermediate Similarity	0.7866	NPC469780
Intermediate Similarity	0.7866	NPC469761
Intermediate Similarity	0.7866	NPC469767
Intermediate Similarity	0.7866	NPC469768
Intermediate Similarity	0.7866	NPC469779
Intermediate Similarity	0.7866	NPC469783
Intermediate Similarity	0.7842	NPC469308
Intermediate Similarity	0.784	NPC261195
Intermediate Similarity	0.784	NPC29886
Intermediate Similarity	0.7818	NPC469766
Intermediate Similarity	0.7805	NPC110126
Intermediate Similarity	0.7805	NPC73767
Intermediate Similarity	0.7791	NPC286427
Intermediate Similarity	0.7778	NPC476297
Intermediate Similarity	0.7778	NPC476219
Intermediate Similarity	0.7766	NPC282247
Intermediate Similarity	0.7758	NPC279081
Intermediate Similarity	0.7758	NPC115611
Intermediate Similarity	0.7746	NPC318065
Intermediate Similarity	0.7746	NPC41257
Intermediate Similarity	0.7746	NPC206819
Intermediate Similarity	0.7746	NPC56765
Intermediate Similarity	0.7727	NPC49217
Intermediate Similarity	0.7705	NPC108011
Intermediate Similarity	0.7702	NPC82295
Intermediate Similarity	0.7683	NPC125746
Intermediate Similarity	0.767	NPC274229
Intermediate Similarity	0.7665	NPC190296
Intermediate Similarity	0.7654	NPC477611
Intermediate Similarity	0.7651	NPC230002
Intermediate Similarity	0.7647	NPC282531
Intermediate Similarity	0.764	NPC97343
Intermediate Similarity	0.7614	NPC90723
Intermediate Similarity	0.7574	NPC314372
Intermediate Similarity	0.7574	NPC159856
Intermediate Similarity	0.7571	NPC280864
Intermediate Similarity	0.7571	NPC17751
Intermediate Similarity	0.7569	NPC474958
Intermediate Similarity	0.7545	NPC284635
Intermediate Similarity	0.7527	NPC59269
Intermediate Similarity	0.7515	NPC325252
Intermediate Similarity	0.7512	NPC935
Intermediate Similarity	0.7512	NPC267078
Intermediate Similarity	0.75	NPC24678
Intermediate Similarity	0.75	NPC82331
Intermediate Similarity	0.75	NPC231536
Intermediate Similarity	0.75	NPC105818
Intermediate Similarity	0.7485	NPC312092
Intermediate Similarity	0.7485	NPC470111
Intermediate Similarity	0.7485	NPC471957
Intermediate Similarity	0.7476	NPC474357
Intermediate Similarity	0.7474	NPC326422
Intermediate Similarity	0.7473	NPC99939
Intermediate Similarity	0.7473	NPC15102
Intermediate Similarity	0.7473	NPC308931
Intermediate Similarity	0.7464	NPC470323
Intermediate Similarity	0.7457	NPC470233
Intermediate Similarity	0.7455	NPC198988
Intermediate Similarity	0.745	NPC471603
Intermediate Similarity	0.7446	NPC314919
Intermediate Similarity	0.7421	NPC315617
Intermediate Similarity	0.7421	NPC316359
Intermediate Similarity	0.7418	NPC471579
Intermediate Similarity	0.7414	NPC469763
Intermediate Similarity	0.7414	NPC469786
Intermediate Similarity	0.7414	NPC25008
Intermediate Similarity	0.7414	NPC73952
Intermediate Similarity	0.7414	NPC259644
Intermediate Similarity	0.7414	NPC469765
Intermediate Similarity	0.7414	NPC469760
Intermediate Similarity	0.741	NPC218268
Intermediate Similarity	0.741	NPC216159
Intermediate Similarity	0.7401	NPC229173
Intermediate Similarity	0.74	NPC54981
Intermediate Similarity	0.7391	NPC250361
Intermediate Similarity	0.7382	NPC474180
Intermediate Similarity	0.7382	NPC188821
Intermediate Similarity	0.7371	NPC212376
Intermediate Similarity	0.7371	NPC80597
Intermediate Similarity	0.7371	NPC211572
Intermediate Similarity	0.7371	NPC70922
Intermediate Similarity	0.7371	NPC75540
Intermediate Similarity	0.736	NPC253687
Intermediate Similarity	0.7356	NPC216713
Intermediate Similarity	0.7356	NPC470823
Intermediate Similarity	0.7348	NPC194411
Intermediate Similarity	0.7345	NPC221786
Intermediate Similarity	0.7345	NPC474880
Intermediate Similarity	0.7345	NPC475990
Intermediate Similarity	0.7337	NPC284775
Intermediate Similarity	0.7333	NPC69843
Intermediate Similarity	0.7333	NPC473930
Intermediate Similarity	0.733	NPC314058
Intermediate Similarity	0.733	NPC316018
Intermediate Similarity	0.733	NPC469785
Intermediate Similarity	0.7318	NPC247987
Intermediate Similarity	0.7317	NPC22079
Intermediate Similarity	0.7314	NPC141926
Intermediate Similarity	0.7314	NPC200214
Intermediate Similarity	0.7301	NPC473762
Intermediate Similarity	0.7293	NPC63751
Intermediate Similarity	0.7288	NPC469762
Intermediate Similarity	0.7286	NPC156003
Intermediate Similarity	0.7278	NPC88097
Intermediate Similarity	0.7273	NPC34844
Intermediate Similarity	0.7273	NPC475450
Intermediate Similarity	0.726	NPC130570
Intermediate Similarity	0.7256	NPC473587
Intermediate Similarity	0.725	NPC71238
Intermediate Similarity	0.724	NPC324149
Intermediate Similarity	0.7231	NPC474389
Intermediate Similarity	0.7228	NPC37423
Intermediate Similarity	0.7228	NPC280297
Intermediate Similarity	0.7228	NPC275305
Intermediate Similarity	0.7222	NPC478184
Intermediate Similarity	0.7219	NPC191415
Intermediate Similarity	0.7212	NPC475428
Intermediate Similarity	0.7207	NPC279918
Intermediate Similarity	0.7204	NPC215795
Intermediate Similarity	0.7204	NPC176199
Intermediate Similarity	0.72	NPC40070
Intermediate Similarity	0.72	NPC33421
Intermediate Similarity	0.7181	NPC48938
Intermediate Similarity	0.7181	NPC83381
Intermediate Similarity	0.7181	NPC102755
Intermediate Similarity	0.7173	NPC321708
Intermediate Similarity	0.7169	NPC179365
Intermediate Similarity	0.7167	NPC282231
Intermediate Similarity	0.716	NPC251722
Intermediate Similarity	0.716	NPC150259
Intermediate Similarity	0.716	NPC314102
Intermediate Similarity	0.7158	NPC474897
Intermediate Similarity	0.7151	NPC293487
Intermediate Similarity	0.7151	NPC68354
Intermediate Similarity	0.7151	NPC477591
Intermediate Similarity	0.7143	NPC49954
Intermediate Similarity	0.7143	NPC284678
Intermediate Similarity	0.7143	NPC474561
Intermediate Similarity	0.7136	NPC317701
Intermediate Similarity	0.7135	NPC297034
Intermediate Similarity	0.7135	NPC59084
Intermediate Similarity	0.7135	NPC2949
Intermediate Similarity	0.7127	NPC311276
Intermediate Similarity	0.7127	NPC478182
Intermediate Similarity	0.7126	NPC316069
Intermediate Similarity	0.7119	NPC232798
Intermediate Similarity	0.7118	NPC169433
Intermediate Similarity	0.7111	NPC131718
Intermediate Similarity	0.7104	NPC201700
Intermediate Similarity	0.7098	NPC476460
Intermediate Similarity	0.7093	NPC473868
Intermediate Similarity	0.7093	NPC63157
Intermediate Similarity	0.7081	NPC313791
Intermediate Similarity	0.7078	NPC39092
Intermediate Similarity	0.7078	NPC171393
Intermediate Similarity	0.7078	NPC295452
Intermediate Similarity	0.7074	NPC164228
Intermediate Similarity	0.7069	NPC470440
Intermediate Similarity	0.7068	NPC62749
Intermediate Similarity	0.7062	NPC473342
Intermediate Similarity	0.7062	NPC477167
Intermediate Similarity	0.7062	NPC477166
Intermediate Similarity	0.7062	NPC304187
Intermediate Similarity	0.7056	NPC230869

Drug Structure

NPD1895 OpenBabel08211701392D 21 24 0 0 0 0 0 0 0 0999 V2000 2.5184 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 2.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 2.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 2.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4035 2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 2.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 2.0965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 1.4591 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 -1.8992 0.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -0.5003 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 13 2 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008133
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	247.11
ALogP	-0.5196
MLogP	2.89
XLogP	3.88
HDA	3
HBD	2
Rotatable Bonds	2
TPSA	44.47
RO5 Violation	0