NPASS drugs

Drug Information

Drug ID:	NPD2316
Drug Name:
Molecular Formula:	C17H13ClN4
Canonical SMILES:	Clc1cccc(c1)C(n1cncc1)c1ccc2c(c1)[nH]cn2
Standard InCHI:	InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
Standard InCHIKey:	UGFHIPBXIWJXNA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2316

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	1254
0.1-0.2	11518
0.2-0.3	12973
0.3-0.4	2264
0.4-0.5	1457
0.5-0.6	1036
0.6-0.7	345
0.7-0.8	42
0.8-0.85	1
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	0.8023	NPC300238
Intermediate Similarity	0.7772	NPC314058
Intermediate Similarity	0.7772	NPC316018
Intermediate Similarity	0.7772	NPC315617
Intermediate Similarity	0.7772	NPC316359
Intermediate Similarity	0.7771	NPC114209
Intermediate Similarity	0.7735	NPC470203
Intermediate Similarity	0.7713	NPC314919
Intermediate Similarity	0.768	NPC470204
Intermediate Similarity	0.7594	NPC317054
Intermediate Similarity	0.7539	NPC471609
Intermediate Similarity	0.7486	NPC122141
Intermediate Similarity	0.7432	NPC477591
Intermediate Similarity	0.7416	NPC288838
Intermediate Similarity	0.7405	NPC317105
Intermediate Similarity	0.7403	NPC325903
Intermediate Similarity	0.733	NPC116555
Intermediate Similarity	0.7293	NPC53947
Intermediate Similarity	0.7278	NPC469811
Intermediate Similarity	0.7277	NPC280852
Intermediate Similarity	0.7268	NPC83381
Intermediate Similarity	0.7238	NPC321911
Intermediate Similarity	0.7222	NPC143872
Intermediate Similarity	0.7222	NPC63545
Intermediate Similarity	0.7217	NPC267811
Intermediate Similarity	0.7216	NPC307191
Intermediate Similarity	0.7206	NPC469308
Intermediate Similarity	0.7182	NPC201380
Intermediate Similarity	0.7182	NPC179787
Intermediate Similarity	0.7165	NPC16659
Intermediate Similarity	0.715	NPC240088
Intermediate Similarity	0.715	NPC473380
Intermediate Similarity	0.7143	NPC282531
Intermediate Similarity	0.7113	NPC265710
Intermediate Similarity	0.7102	NPC216159
Intermediate Similarity	0.7097	NPC216643
Intermediate Similarity	0.7095	NPC476454
Intermediate Similarity	0.7074	NPC225018
Intermediate Similarity	0.7072	NPC204141
Intermediate Similarity	0.7059	NPC135141
Intermediate Similarity	0.7059	NPC92796
Intermediate Similarity	0.7021	NPC44773
Intermediate Similarity	0.7021	NPC215584
Remote Similarity	0.6995	NPC282247
Remote Similarity	0.6989	NPC476219
Remote Similarity	0.6989	NPC476297
Remote Similarity	0.6981	NPC54981
Remote Similarity	0.6968	NPC318065
Remote Similarity	0.6968	NPC56765
Remote Similarity	0.6968	NPC206819
Remote Similarity	0.6963	NPC49217
Remote Similarity	0.6915	NPC236711
Remote Similarity	0.691	NPC96102
Remote Similarity	0.6895	NPC253687
Remote Similarity	0.6889	NPC110126
Remote Similarity	0.6889	NPC73767
Remote Similarity	0.6884	NPC108011
Remote Similarity	0.6872	NPC105127
Remote Similarity	0.6872	NPC125746
Remote Similarity	0.6872	NPC84911
Remote Similarity	0.6869	NPC471603
Remote Similarity	0.6862	NPC476464
Remote Similarity	0.6851	NPC469783
Remote Similarity	0.6851	NPC469761
Remote Similarity	0.6851	NPC469768
Remote Similarity	0.6851	NPC469784
Remote Similarity	0.6851	NPC469779
Remote Similarity	0.6851	NPC469767
Remote Similarity	0.6851	NPC469780
Remote Similarity	0.684	NPC71238
Remote Similarity	0.6821	NPC477611
Remote Similarity	0.6816	NPC29886
Remote Similarity	0.6816	NPC261195
Remote Similarity	0.6813	NPC469766
Remote Similarity	0.6802	NPC59269
Remote Similarity	0.68	NPC267078
Remote Similarity	0.68	NPC935
Remote Similarity	0.6798	NPC231536
Remote Similarity	0.6791	NPC470233
Remote Similarity	0.6789	NPC41257
Remote Similarity	0.6786	NPC69843
Remote Similarity	0.678	NPC82295
Remote Similarity	0.6776	NPC42483
Remote Similarity	0.6771	NPC90723
Remote Similarity	0.677	NPC474357
Remote Similarity	0.6766	NPC15102
Remote Similarity	0.6766	NPC99939
Remote Similarity	0.6766	NPC308931
Remote Similarity	0.6758	NPC279081
Remote Similarity	0.6758	NPC115611
Remote Similarity	0.6756	NPC470323
Remote Similarity	0.6754	NPC229173
Remote Similarity	0.6751	NPC474958
Remote Similarity	0.6737	NPC286427
Remote Similarity	0.6736	NPC17751
Remote Similarity	0.6736	NPC274229
Remote Similarity	0.6736	NPC280864
Remote Similarity	0.6718	NPC194411
Remote Similarity	0.6718	NPC97343
Remote Similarity	0.6703	NPC32002
Remote Similarity	0.6703	NPC315348
Remote Similarity	0.6702	NPC221786
Remote Similarity	0.6702	NPC475990
Remote Similarity	0.6702	NPC474880
Remote Similarity	0.6699	NPC188821
Remote Similarity	0.6699	NPC474180
Remote Similarity	0.6685	NPC190296
Remote Similarity	0.6684	NPC82331
Remote Similarity	0.6667	NPC284635
Remote Similarity	0.6667	NPC230002
Remote Similarity	0.6651	NPC474389
Remote Similarity	0.663	NPC325252
Remote Similarity	0.6618	NPC326422
Remote Similarity	0.6616	NPC275305
Remote Similarity	0.6616	NPC471579
Remote Similarity	0.6616	NPC37423
Remote Similarity	0.6613	NPC314372
Remote Similarity	0.6613	NPC159856
Remote Similarity	0.6598	NPC247987
Remote Similarity	0.6593	NPC156003
Remote Similarity	0.6575	NPC198988
Remote Similarity	0.6567	NPC39092
Remote Similarity	0.6562	NPC130570
Remote Similarity	0.6561	NPC24678
Remote Similarity	0.6561	NPC105818
Remote Similarity	0.6561	NPC40070
Remote Similarity	0.655	NPC68354
Remote Similarity	0.6548	NPC474897
Remote Similarity	0.6543	NPC471957
Remote Similarity	0.6543	NPC470111
Remote Similarity	0.6541	NPC197068
Remote Similarity	0.6538	NPC218268
Remote Similarity	0.6526	NPC469975
Remote Similarity	0.6522	NPC88097
Remote Similarity	0.6517	NPC215795
Remote Similarity	0.6517	NPC176199
Remote Similarity	0.6513	NPC478184
Remote Similarity	0.651	NPC115049
Remote Similarity	0.6505	NPC321708
Remote Similarity	0.6503	NPC314102
Remote Similarity	0.6503	NPC251722
Remote Similarity	0.6497	NPC63751
Remote Similarity	0.6496	NPC295452
Remote Similarity	0.6496	NPC171393
Remote Similarity	0.6492	NPC200214
Remote Similarity	0.6492	NPC259644
Remote Similarity	0.6492	NPC73952
Remote Similarity	0.6492	NPC469786
Remote Similarity	0.6492	NPC469763
Remote Similarity	0.6492	NPC469760
Remote Similarity	0.6492	NPC469765
Remote Similarity	0.6492	NPC25008
Remote Similarity	0.6474	NPC33421
Remote Similarity	0.6468	NPC284775
Remote Similarity	0.6465	NPC473376
Remote Similarity	0.6458	NPC70922
Remote Similarity	0.6458	NPC211572
Remote Similarity	0.6458	NPC34844
Remote Similarity	0.6458	NPC212376
Remote Similarity	0.6458	NPC80597
Remote Similarity	0.6458	NPC75540
Remote Similarity	0.645	NPC280297
Remote Similarity	0.6444	NPC282398
Remote Similarity	0.6443	NPC293487
Remote Similarity	0.644	NPC216713
Remote Similarity	0.644	NPC470823
Remote Similarity	0.6429	NPC478182
Remote Similarity	0.6425	NPC469785
Remote Similarity	0.6419	NPC317701
Remote Similarity	0.6415	NPC265576
Remote Similarity	0.6413	NPC150259
Remote Similarity	0.6411	NPC473342
Remote Similarity	0.6411	NPC324149
Remote Similarity	0.6411	NPC304187
Remote Similarity	0.6411	NPC477167
Remote Similarity	0.6411	NPC477166
Remote Similarity	0.641	NPC279918
Remote Similarity	0.6409	NPC473218
Remote Similarity	0.6409	NPC470702
Remote Similarity	0.6409	NPC179365
Remote Similarity	0.6408	NPC94752
Remote Similarity	0.6406	NPC141926
Remote Similarity	0.6406	NPC232798
Remote Similarity	0.6404	NPC250361
Remote Similarity	0.6392	NPC469762
Remote Similarity	0.6385	NPC153123
Remote Similarity	0.6385	NPC268744
Remote Similarity	0.6385	NPC474318
Remote Similarity	0.6385	NPC201266
Remote Similarity	0.6385	NPC475914
Remote Similarity	0.6385	NPC220797
Remote Similarity	0.6384	NPC27740
Remote Similarity	0.638	NPC470703
Remote Similarity	0.6378	NPC282231
Remote Similarity	0.6378	NPC169433
Remote Similarity	0.6377	NPC17059
Remote Similarity	0.6374	NPC473930
Remote Similarity	0.6373	NPC191415
Remote Similarity	0.6373	NPC477815
Remote Similarity	0.6368	NPC297034

Drug Structure

NPD2316 OpenBabel08211702172D 23 26 0 0 1 0 0 0 0 0999 V2000 -4.4152 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 1.3035 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 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 -0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 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 -3.5491 -0.1910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8171 -3.1910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9978 0.6454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 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 -4.4152 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 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 12 1 0 0 0 0 3 14 2 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 22 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 19 2 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC008925
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60652
ChEBI
CAS Number

Drug Properties

Molecular Weight	308.08
ALogP	0.2867
MLogP	2.78
XLogP	3.71
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	46.5
RO5 Violation	0