NPASS drugs

Drug Information

Drug ID:	NPD1286
Drug Name:	BIIB-021
Molecular Formula:	C14H15ClN6O
Canonical SMILES:	COc1c(C)cnc(c1C)Cn1cnc2c1nc(=N)[nH]c2Cl
Standard InCHI:	InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
Standard InCHIKey:	QULDDKSCVCJTPV-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1286

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	679
0.1-0.2	10901
0.2-0.3	5501
0.3-0.4	9558
0.4-0.5	2490
0.5-0.6	1520
0.6-0.7	233
0.7-0.8	8
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	0.7198	NPC242923
Intermediate Similarity	0.7196	NPC317054
Intermediate Similarity	0.7149	NPC30540
Intermediate Similarity	0.7129	NPC19872
Intermediate Similarity	0.7081	NPC471603
Intermediate Similarity	0.7056	NPC472289
Intermediate Similarity	0.7032	NPC160666
Intermediate Similarity	0.701	NPC232727
Remote Similarity	0.6986	NPC115595
Remote Similarity	0.698	NPC267928
Remote Similarity	0.6971	NPC287208
Remote Similarity	0.6963	NPC308906
Remote Similarity	0.6961	NPC176538
Remote Similarity	0.6947	NPC476518
Remote Similarity	0.6938	NPC174672
Remote Similarity	0.6911	NPC121658
Remote Similarity	0.6911	NPC14651
Remote Similarity	0.6875	NPC111624
Remote Similarity	0.6857	NPC174758
Remote Similarity	0.6857	NPC185782
Remote Similarity	0.6848	NPC469975
Remote Similarity	0.6837	NPC161887
Remote Similarity	0.681	NPC82548
Remote Similarity	0.6806	NPC250178
Remote Similarity	0.6779	NPC476138
Remote Similarity	0.6779	NPC245816
Remote Similarity	0.6761	NPC26679
Remote Similarity	0.6745	NPC113369
Remote Similarity	0.6745	NPC123976
Remote Similarity	0.6745	NPC167860
Remote Similarity	0.6743	NPC17305
Remote Similarity	0.6742	NPC187145
Remote Similarity	0.6716	NPC280638
Remote Similarity	0.6715	NPC121772
Remote Similarity	0.6715	NPC315957
Remote Similarity	0.6684	NPC120070
Remote Similarity	0.6683	NPC134079
Remote Similarity	0.6667	NPC84853
Remote Similarity	0.6667	NPC285558
Remote Similarity	0.6667	NPC219963
Remote Similarity	0.6667	NPC274982
Remote Similarity	0.6667	NPC470799
Remote Similarity	0.6667	NPC8022
Remote Similarity	0.6667	NPC266551
Remote Similarity	0.6652	NPC472067
Remote Similarity	0.6652	NPC472066
Remote Similarity	0.6652	NPC472031
Remote Similarity	0.6652	NPC316756
Remote Similarity	0.6651	NPC476465
Remote Similarity	0.6649	NPC282531
Remote Similarity	0.6594	NPC471614
Remote Similarity	0.6585	NPC198673
Remote Similarity	0.6575	NPC213530
Remote Similarity	0.6575	NPC193267
Remote Similarity	0.6569	NPC92111
Remote Similarity	0.6567	NPC472068
Remote Similarity	0.6567	NPC20249
Remote Similarity	0.6562	NPC314954
Remote Similarity	0.656	NPC12100
Remote Similarity	0.6552	NPC296527
Remote Similarity	0.6522	NPC13880
Remote Similarity	0.652	NPC76748
Remote Similarity	0.6517	NPC284678
Remote Similarity	0.6516	NPC60621
Remote Similarity	0.6516	NPC310118
Remote Similarity	0.651	NPC225018
Remote Similarity	0.651	NPC177404
Remote Similarity	0.6502	NPC206251
Remote Similarity	0.6502	NPC74382
Remote Similarity	0.6483	NPC56271
Remote Similarity	0.6471	NPC224327
Remote Similarity	0.6468	NPC50511
Remote Similarity	0.6466	NPC39092
Remote Similarity	0.6459	NPC168911
Remote Similarity	0.6459	NPC239954
Remote Similarity	0.6458	NPC122141
Remote Similarity	0.6458	NPC470204
Remote Similarity	0.6457	NPC130570
Remote Similarity	0.6444	NPC107160
Remote Similarity	0.6442	NPC242209
Remote Similarity	0.6429	NPC187558
Remote Similarity	0.6429	NPC164664
Remote Similarity	0.6425	NPC470203
Remote Similarity	0.6425	NPC307963
Remote Similarity	0.6422	NPC476287
Remote Similarity	0.6392	NPC263439
Remote Similarity	0.639	NPC150447
Remote Similarity	0.6384	NPC122436
Remote Similarity	0.6376	NPC141053
Remote Similarity	0.6373	NPC25899
Remote Similarity	0.6373	NPC322976
Remote Similarity	0.6373	NPC63338
Remote Similarity	0.6373	NPC324203
Remote Similarity	0.6372	NPC110151
Remote Similarity	0.6368	NPC469308
Remote Similarity	0.6355	NPC84478
Remote Similarity	0.6346	NPC226202
Remote Similarity	0.6332	NPC101543
Remote Similarity	0.6332	NPC469554
Remote Similarity	0.6325	NPC295452
Remote Similarity	0.6325	NPC171393
Remote Similarity	0.6321	NPC300238
Remote Similarity	0.6308	NPC200836
Remote Similarity	0.6306	NPC467439
Remote Similarity	0.6305	NPC176127
Remote Similarity	0.6298	NPC477806
Remote Similarity	0.6298	NPC477805
Remote Similarity	0.6298	NPC324149
Remote Similarity	0.6298	NPC477796
Remote Similarity	0.6298	NPC477795
Remote Similarity	0.6294	NPC278874
Remote Similarity	0.6286	NPC251090
Remote Similarity	0.6283	NPC26872
Remote Similarity	0.6278	NPC292958
Remote Similarity	0.6267	NPC116555
Remote Similarity	0.6256	NPC48192
Remote Similarity	0.6256	NPC208284
Remote Similarity	0.625	NPC63562
Remote Similarity	0.6244	NPC470549
Remote Similarity	0.6244	NPC477019
Remote Similarity	0.6243	NPC114209
Remote Similarity	0.6238	NPC12649
Remote Similarity	0.6234	NPC26543
Remote Similarity	0.6233	NPC53144
Remote Similarity	0.6231	NPC476686
Remote Similarity	0.6231	NPC476688
Remote Similarity	0.6231	NPC105758
Remote Similarity	0.6226	NPC212213
Remote Similarity	0.6224	NPC478184
Remote Similarity	0.6217	NPC260434
Remote Similarity	0.6216	NPC170114
Remote Similarity	0.6205	NPC285635
Remote Similarity	0.6204	NPC475070
Remote Similarity	0.6199	NPC162530
Remote Similarity	0.6197	NPC476167
Remote Similarity	0.6197	NPC287437
Remote Similarity	0.6186	NPC26850
Remote Similarity	0.6186	NPC269919
Remote Similarity	0.6186	NPC132680
Remote Similarity	0.6186	NPC211813
Remote Similarity	0.6181	NPC256828
Remote Similarity	0.6166	NPC477815
Remote Similarity	0.6162	NPC49217
Remote Similarity	0.6158	NPC201380
Remote Similarity	0.6158	NPC179787
Remote Similarity	0.6157	NPC475774
Remote Similarity	0.6154	NPC293487
Remote Similarity	0.615	NPC192315
Remote Similarity	0.6146	NPC48938
Remote Similarity	0.6143	NPC133140
Remote Similarity	0.6143	NPC195268
Remote Similarity	0.6142	NPC478182
Remote Similarity	0.614	NPC31930
Remote Similarity	0.614	NPC35761
Remote Similarity	0.6136	NPC11464
Remote Similarity	0.613	NPC66777
Remote Similarity	0.613	NPC471762
Remote Similarity	0.613	NPC237978
Remote Similarity	0.6129	NPC476581
Remote Similarity	0.6129	NPC36229
Remote Similarity	0.6129	NPC470500
Remote Similarity	0.6129	NPC16452
Remote Similarity	0.6127	NPC168486
Remote Similarity	0.6127	NPC222592
Remote Similarity	0.6126	NPC282247
Remote Similarity	0.6126	NPC321911
Remote Similarity	0.6121	NPC476582
Remote Similarity	0.6121	NPC4071
Remote Similarity	0.6121	NPC18487
Remote Similarity	0.6121	NPC476578
Remote Similarity	0.6119	NPC208060
Remote Similarity	0.6111	NPC295228
Remote Similarity	0.6111	NPC295898
Remote Similarity	0.6109	NPC54981
Remote Similarity	0.6105	NPC143872
Remote Similarity	0.6105	NPC63545
Remote Similarity	0.6103	NPC124276
Remote Similarity	0.6103	NPC224928
Remote Similarity	0.6098	NPC144114
Remote Similarity	0.6098	NPC477891
Remote Similarity	0.6098	NPC470474
Remote Similarity	0.6093	NPC329747
Remote Similarity	0.6091	NPC224632
Remote Similarity	0.6087	NPC157931
Remote Similarity	0.6087	NPC257851
Remote Similarity	0.6085	NPC235685
Remote Similarity	0.6083	NPC223427
Remote Similarity	0.6082	NPC476297
Remote Similarity	0.6082	NPC476219
Remote Similarity	0.6081	NPC296482
Remote Similarity	0.6081	NPC202768
Remote Similarity	0.6081	NPC53069
Remote Similarity	0.6081	NPC316981
Remote Similarity	0.6078	NPC21461
Remote Similarity	0.6077	NPC230805
Remote Similarity	0.6073	NPC469811
Remote Similarity	0.6073	NPC313189
Remote Similarity	0.6071	NPC177996
Remote Similarity	0.6071	NPC477591
Remote Similarity	0.6071	NPC147983

Drug Structure

NPD1286 OpenBabel08211700192D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9574 -2.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 0.5102 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 -3.3175 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 2.5981 1.5000 0.0000 Cl 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 -1.3612 -0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.4781 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 -0.8567 0.0000 O 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 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 18 2 0 0 0 0 6 21 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016890
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.10
ALogP	0.6787
MLogP	2.12
XLogP	2.435
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	88.18
RO5 Violation	0