NPASS drugs

Drug Information

Drug ID:	NPD1284
Drug Name:
Molecular Formula:	C14H15BrN4O
Canonical SMILES:	NCCCn1c2ccc(cc2c2c(c1=O)c(C)[nH]n2)Br
Standard InCHI:	InChI=1S/C14H15BrN4O/c1-8-12-13(18-17-8)10-7-9(15)3-4-11(10)19(14(12)20)6-2-5-16/h3-4,7H,2,5-6,16H2,1H3,(H,17,18)
Standard InCHIKey:	LLKFNPUXQZHIAE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1284

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	516
0.1-0.2	6541
0.2-0.3	13444
0.3-0.4	6792
0.4-0.5	1905
0.5-0.6	1389
0.6-0.7	292
0.7-0.8	11
0.8-0.85	0
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	0.7421	NPC133003
Intermediate Similarity	0.7411	NPC477004
Intermediate Similarity	0.7113	NPC141612
Intermediate Similarity	0.7113	NPC135601
Intermediate Similarity	0.7113	NPC17273
Intermediate Similarity	0.7098	NPC477003
Intermediate Similarity	0.7098	NPC21429
Intermediate Similarity	0.7092	NPC324091
Intermediate Similarity	0.7049	NPC477887
Intermediate Similarity	0.7037	NPC252572
Intermediate Similarity	0.701	NPC110158
Remote Similarity	0.698	NPC237414
Remote Similarity	0.6963	NPC151635
Remote Similarity	0.6927	NPC470440
Remote Similarity	0.6897	NPC220797
Remote Similarity	0.6897	NPC475914
Remote Similarity	0.6897	NPC153123
Remote Similarity	0.6897	NPC201266
Remote Similarity	0.6897	NPC474318
Remote Similarity	0.6897	NPC268744
Remote Similarity	0.6872	NPC470205
Remote Similarity	0.6863	NPC269203
Remote Similarity	0.6863	NPC77241
Remote Similarity	0.6863	NPC13456
Remote Similarity	0.6863	NPC166209
Remote Similarity	0.6859	NPC161861
Remote Similarity	0.6848	NPC34844
Remote Similarity	0.6832	NPC102592
Remote Similarity	0.6832	NPC79356
Remote Similarity	0.68	NPC476460
Remote Similarity	0.6793	NPC232798
Remote Similarity	0.6772	NPC115232
Remote Similarity	0.6763	NPC317701
Remote Similarity	0.6755	NPC214106
Remote Similarity	0.6754	NPC471943
Remote Similarity	0.6749	NPC179701
Remote Similarity	0.6737	NPC114637
Remote Similarity	0.6737	NPC109447
Remote Similarity	0.6735	NPC191415
Remote Similarity	0.672	NPC21174
Remote Similarity	0.672	NPC271797
Remote Similarity	0.6716	NPC262898
Remote Similarity	0.6684	NPC42372
Remote Similarity	0.6683	NPC474389
Remote Similarity	0.6667	NPC284775
Remote Similarity	0.6649	NPC293216
Remote Similarity	0.6649	NPC117032
Remote Similarity	0.6649	NPC469529
Remote Similarity	0.6616	NPC102755
Remote Similarity	0.6612	NPC316069
Remote Similarity	0.6597	NPC280864
Remote Similarity	0.6597	NPC2414
Remote Similarity	0.6596	NPC76982
Remote Similarity	0.6591	NPC316104
Remote Similarity	0.6591	NPC162417
Remote Similarity	0.6589	NPC473218
Remote Similarity	0.6589	NPC470702
Remote Similarity	0.6579	NPC194881
Remote Similarity	0.6558	NPC470703
Remote Similarity	0.6553	NPC167710
Remote Similarity	0.655	NPC99939
Remote Similarity	0.655	NPC308931
Remote Similarity	0.6548	NPC11126
Remote Similarity	0.6545	NPC149265
Remote Similarity	0.6541	NPC2272
Remote Similarity	0.654	NPC82053
Remote Similarity	0.6535	NPC473666
Remote Similarity	0.652	NPC272458
Remote Similarity	0.6515	NPC91179
Remote Similarity	0.6515	NPC88110
Remote Similarity	0.6507	NPC471944
Remote Similarity	0.6495	NPC97343
Remote Similarity	0.6488	NPC472210
Remote Similarity	0.6488	NPC247735
Remote Similarity	0.6488	NPC472295
Remote Similarity	0.6488	NPC304203
Remote Similarity	0.6488	NPC88315
Remote Similarity	0.6488	NPC269886
Remote Similarity	0.6488	NPC474180
Remote Similarity	0.6488	NPC81802
Remote Similarity	0.6488	NPC188821
Remote Similarity	0.6482	NPC470677
Remote Similarity	0.648	NPC471579
Remote Similarity	0.6464	NPC471164
Remote Similarity	0.6458	NPC247987
Remote Similarity	0.6448	NPC136002
Remote Similarity	0.6436	NPC141926
Remote Similarity	0.6429	NPC64055
Remote Similarity	0.6429	NPC238499
Remote Similarity	0.6425	NPC198988
Remote Similarity	0.6425	NPC195507
Remote Similarity	0.6418	NPC228835
Remote Similarity	0.6408	NPC326422
Remote Similarity	0.6406	NPC242116
Remote Similarity	0.6394	NPC134657
Remote Similarity	0.6392	NPC56233
Remote Similarity	0.639	NPC243716
Remote Similarity	0.6389	NPC325252
Remote Similarity	0.6385	NPC471191
Remote Similarity	0.6384	NPC207428
Remote Similarity	0.6382	NPC276540
Remote Similarity	0.6382	NPC219336
Remote Similarity	0.6382	NPC233050
Remote Similarity	0.6378	NPC82331
Remote Similarity	0.6374	NPC471574
Remote Similarity	0.6374	NPC2823
Remote Similarity	0.6373	NPC478184
Remote Similarity	0.6373	NPC265100
Remote Similarity	0.6359	NPC472292
Remote Similarity	0.6359	NPC153980
Remote Similarity	0.6359	NPC6865
Remote Similarity	0.635	NPC469896
Remote Similarity	0.6349	NPC281094
Remote Similarity	0.6347	NPC322064
Remote Similarity	0.6346	NPC472293
Remote Similarity	0.6345	NPC288074
Remote Similarity	0.6339	NPC59084
Remote Similarity	0.6332	NPC217372
Remote Similarity	0.6332	NPC15573
Remote Similarity	0.6332	NPC183662
Remote Similarity	0.6318	NPC243381
Remote Similarity	0.6318	NPC275292
Remote Similarity	0.6316	NPC279189
Remote Similarity	0.6313	NPC37268
Remote Similarity	0.6313	NPC280297
Remote Similarity	0.6313	NPC72956
Remote Similarity	0.6304	NPC473868
Remote Similarity	0.6304	NPC63157
Remote Similarity	0.6293	NPC221873
Remote Similarity	0.6289	NPC274981
Remote Similarity	0.6287	NPC117027
Remote Similarity	0.6284	NPC471193
Remote Similarity	0.6284	NPC471194
Remote Similarity	0.6281	NPC474958
Remote Similarity	0.6279	NPC270918
Remote Similarity	0.6278	NPC300299
Remote Similarity	0.6269	NPC100104
Remote Similarity	0.6269	NPC470680
Remote Similarity	0.6263	NPC200214
Remote Similarity	0.6262	NPC314333
Remote Similarity	0.6262	NPC88115
Remote Similarity	0.6262	NPC329858
Remote Similarity	0.6257	NPC478186
Remote Similarity	0.6256	NPC472297
Remote Similarity	0.6256	NPC274229
Remote Similarity	0.6256	NPC17751
Remote Similarity	0.6256	NPC467063
Remote Similarity	0.6256	NPC472296
Remote Similarity	0.625	NPC2949
Remote Similarity	0.625	NPC115611
Remote Similarity	0.6245	NPC267078
Remote Similarity	0.6245	NPC935
Remote Similarity	0.6244	NPC17059
Remote Similarity	0.6244	NPC106757
Remote Similarity	0.6234	NPC162002
Remote Similarity	0.6233	NPC323969
Remote Similarity	0.6232	NPC138370
Remote Similarity	0.6224	NPC478183
Remote Similarity	0.622	NPC19692
Remote Similarity	0.622	NPC220151
Remote Similarity	0.6219	NPC248462
Remote Similarity	0.6218	NPC6436
Remote Similarity	0.6218	NPC474492
Remote Similarity	0.6217	NPC474357
Remote Similarity	0.6214	NPC111602
Remote Similarity	0.6214	NPC63199
Remote Similarity	0.6214	NPC102338
Remote Similarity	0.6214	NPC196251
Remote Similarity	0.6214	NPC103119
Remote Similarity	0.6207	NPC159125
Remote Similarity	0.6207	NPC26641
Remote Similarity	0.6202	NPC472113
Remote Similarity	0.6201	NPC22079
Remote Similarity	0.6201	NPC470323
Remote Similarity	0.6199	NPC471192
Remote Similarity	0.6196	NPC110126
Remote Similarity	0.6196	NPC88097
Remote Similarity	0.6195	NPC94752
Remote Similarity	0.619	NPC472116
Remote Similarity	0.6184	NPC472112
Remote Similarity	0.6184	NPC154339
Remote Similarity	0.6183	NPC190296
Remote Similarity	0.6181	NPC477611
Remote Similarity	0.6175	NPC65408
Remote Similarity	0.6175	NPC116555
Remote Similarity	0.6174	NPC200553
Remote Similarity	0.6172	NPC267343
Remote Similarity	0.6169	NPC157583
Remote Similarity	0.6169	NPC240088
Remote Similarity	0.6169	NPC84827
Remote Similarity	0.6169	NPC234987
Remote Similarity	0.6169	NPC145885
Remote Similarity	0.6169	NPC14113
Remote Similarity	0.6169	NPC14325
Remote Similarity	0.6169	NPC473380
Remote Similarity	0.6169	NPC28848
Remote Similarity	0.6165	NPC278434
Remote Similarity	0.6158	NPC472861
Remote Similarity	0.6158	NPC184932
Remote Similarity	0.6154	NPC477979

Drug Structure

NPD1284 OpenBabel08211700192D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 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 3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 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 2.6831 0.3090 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 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -2.6910 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 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 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016183
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11290583
ChEBI
CAS Number

Drug Properties

Molecular Weight	334.04
ALogP	-0.7416
MLogP	2.34
XLogP	2.188
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	75.01
RO5 Violation	0