NPASS drugs

Drug Information

Drug ID:	NPD2536
Drug Name:	SC-52150
Molecular Formula:	C17H21ClN4O
Canonical SMILES:	CN1C2CCCC1CC(C2)N=C(c1cc(Cl)cn2c1ncc2)O
Standard InCHI:	InChI=1S/C17H21ClN4O/c1-21-13-3-2-4-14(21)9-12(8-13)20-17(23)15-7-11(18)10-22-6-5-19-16(15)22/h5-7,10,12-14H,2-4,8-9H2,1H3,(H,20,23)
Standard InCHIKey:	BYOIUNBCBSEBDN-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2536

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	533
0.1-0.2	8118
0.2-0.3	12524
0.3-0.4	5708
0.4-0.5	2201
0.5-0.6	1588
0.6-0.7	213
0.7-0.8	5
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	0.7641	NPC472289
Intermediate Similarity	0.7344	NPC317054
Intermediate Similarity	0.7299	NPC471603
Intermediate Similarity	0.7182	NPC107160
Intermediate Similarity	0.7	NPC471312
Remote Similarity	0.6856	NPC471178
Remote Similarity	0.6839	NPC59779
Remote Similarity	0.6839	NPC471177
Remote Similarity	0.6839	NPC124542
Remote Similarity	0.678	NPC212125
Remote Similarity	0.6774	NPC242923
Remote Similarity	0.6741	NPC130570
Remote Similarity	0.6735	NPC98187
Remote Similarity	0.6711	NPC21461
Remote Similarity	0.6681	NPC2497
Remote Similarity	0.6649	NPC469975
Remote Similarity	0.6649	NPC477591
Remote Similarity	0.6637	NPC250178
Remote Similarity	0.6633	NPC97367
Remote Similarity	0.6596	NPC471323
Remote Similarity	0.6596	NPC39092
Remote Similarity	0.6592	NPC306397
Remote Similarity	0.6583	NPC164664
Remote Similarity	0.6561	NPC282247
Remote Similarity	0.655	NPC476688
Remote Similarity	0.655	NPC105758
Remote Similarity	0.655	NPC476686
Remote Similarity	0.6545	NPC282531
Remote Similarity	0.6537	NPC471609
Remote Similarity	0.6535	NPC150048
Remote Similarity	0.6535	NPC203754
Remote Similarity	0.6535	NPC132631
Remote Similarity	0.6535	NPC103687
Remote Similarity	0.6533	NPC278874
Remote Similarity	0.6531	NPC25899
Remote Similarity	0.6517	NPC208060
Remote Similarity	0.6512	NPC469308
Remote Similarity	0.65	NPC165370
Remote Similarity	0.65	NPC471313
Remote Similarity	0.65	NPC471311
Remote Similarity	0.6498	NPC475070
Remote Similarity	0.6494	NPC160666
Remote Similarity	0.6488	NPC477891
Remote Similarity	0.6486	NPC29702
Remote Similarity	0.6473	NPC476041
Remote Similarity	0.6473	NPC304926
Remote Similarity	0.6471	NPC315348
Remote Similarity	0.6471	NPC32002
Remote Similarity	0.6456	NPC171393
Remote Similarity	0.6456	NPC48938
Remote Similarity	0.6456	NPC295452
Remote Similarity	0.645	NPC116622
Remote Similarity	0.6449	NPC474916
Remote Similarity	0.6448	NPC471322
Remote Similarity	0.6429	NPC129721
Remote Similarity	0.6429	NPC476131
Remote Similarity	0.6425	NPC40070
Remote Similarity	0.6416	NPC308906
Remote Similarity	0.6414	NPC48192
Remote Similarity	0.641	NPC476219
Remote Similarity	0.641	NPC120070
Remote Similarity	0.6393	NPC69914
Remote Similarity	0.6372	NPC212213
Remote Similarity	0.6372	NPC265576
Remote Similarity	0.6371	NPC471614
Remote Similarity	0.6359	NPC324611
Remote Similarity	0.6359	NPC54537
Remote Similarity	0.6348	NPC48564
Remote Similarity	0.6348	NPC265605
Remote Similarity	0.6348	NPC182570
Remote Similarity	0.6347	NPC472259
Remote Similarity	0.6341	NPC326575
Remote Similarity	0.6333	NPC476322
Remote Similarity	0.6332	NPC470203
Remote Similarity	0.6329	NPC144114
Remote Similarity	0.6329	NPC30540
Remote Similarity	0.6323	NPC54981
Remote Similarity	0.6313	NPC84508
Remote Similarity	0.6301	NPC200836
Remote Similarity	0.6301	NPC53144
Remote Similarity	0.63	NPC469813
Remote Similarity	0.63	NPC478182
Remote Similarity	0.63	NPC476446
Remote Similarity	0.63	NPC78375
Remote Similarity	0.6291	NPC324149
Remote Similarity	0.629	NPC473362
Remote Similarity	0.629	NPC166492
Remote Similarity	0.6281	NPC470204
Remote Similarity	0.6281	NPC255229
Remote Similarity	0.6281	NPC81229
Remote Similarity	0.628	NPC24864
Remote Similarity	0.6275	NPC313730
Remote Similarity	0.6263	NPC138018
Remote Similarity	0.6256	NPC211813
Remote Similarity	0.6256	NPC116961
Remote Similarity	0.6256	NPC57398
Remote Similarity	0.625	NPC225018
Remote Similarity	0.625	NPC224632
Remote Similarity	0.6239	NPC69843
Remote Similarity	0.6238	NPC49217
Remote Similarity	0.6237	NPC470111
Remote Similarity	0.6232	NPC133261
Remote Similarity	0.623	NPC476454
Remote Similarity	0.6225	NPC158129
Remote Similarity	0.6221	NPC239954
Remote Similarity	0.622	NPC133306
Remote Similarity	0.6219	NPC162268
Remote Similarity	0.6214	NPC472122
Remote Similarity	0.6214	NPC24594
Remote Similarity	0.6214	NPC280852
Remote Similarity	0.6212	NPC476464
Remote Similarity	0.6211	NPC147983
Remote Similarity	0.6211	NPC177996
Remote Similarity	0.6204	NPC56271
Remote Similarity	0.6203	NPC158055
Remote Similarity	0.6202	NPC472105
Remote Similarity	0.6202	NPC187827
Remote Similarity	0.62	NPC131718
Remote Similarity	0.6197	NPC156003
Remote Similarity	0.6195	NPC472123
Remote Similarity	0.619	NPC284678
Remote Similarity	0.6188	NPC71238
Remote Similarity	0.6188	NPC41333
Remote Similarity	0.6186	NPC198673
Remote Similarity	0.6183	NPC256893
Remote Similarity	0.6179	NPC254762
Remote Similarity	0.6176	NPC222174
Remote Similarity	0.6171	NPC475288
Remote Similarity	0.6167	NPC477861
Remote Similarity	0.6165	NPC469938
Remote Similarity	0.6163	NPC472031
Remote Similarity	0.6163	NPC472067
Remote Similarity	0.6163	NPC472066
Remote Similarity	0.6162	NPC476297
Remote Similarity	0.6161	NPC15102
Remote Similarity	0.6158	NPC125659
Remote Similarity	0.6158	NPC56233
Remote Similarity	0.6158	NPC168702
Remote Similarity	0.615	NPC293487
Remote Similarity	0.6147	NPC168911
Remote Similarity	0.614	NPC477166
Remote Similarity	0.614	NPC304187
Remote Similarity	0.6139	NPC473057
Remote Similarity	0.6139	NPC478184
Remote Similarity	0.6133	NPC85273
Remote Similarity	0.6133	NPC5145
Remote Similarity	0.6128	NPC314954
Remote Similarity	0.6127	NPC317430
Remote Similarity	0.6124	NPC314491
Remote Similarity	0.6119	NPC122141
Remote Similarity	0.6119	NPC476167
Remote Similarity	0.6117	NPC471294
Remote Similarity	0.6105	NPC65408
Remote Similarity	0.61	NPC212742
Remote Similarity	0.6099	NPC476124
Remote Similarity	0.6099	NPC476121
Remote Similarity	0.6096	NPC250835
Remote Similarity	0.6095	NPC161887
Remote Similarity	0.6095	NPC266551
Remote Similarity	0.6095	NPC219963
Remote Similarity	0.6091	NPC249040
Remote Similarity	0.6085	NPC323244
Remote Similarity	0.6085	NPC6215
Remote Similarity	0.608	NPC63109
Remote Similarity	0.6078	NPC478183
Remote Similarity	0.6078	NPC108469
Remote Similarity	0.6073	NPC192315
Remote Similarity	0.6071	NPC114209
Remote Similarity	0.6068	NPC14651
Remote Similarity	0.6068	NPC121658
Remote Similarity	0.6066	NPC472110
Remote Similarity	0.6066	NPC27740
Remote Similarity	0.6066	NPC472109
Remote Similarity	0.6061	NPC213530
Remote Similarity	0.6061	NPC193267
Remote Similarity	0.6059	NPC102423
Remote Similarity	0.6059	NPC476118
Remote Similarity	0.6058	NPC134586
Remote Similarity	0.6055	NPC242209
Remote Similarity	0.6054	NPC470500
Remote Similarity	0.6054	NPC470505
Remote Similarity	0.605	NPC328924
Remote Similarity	0.6049	NPC319456
Remote Similarity	0.6048	NPC15840
Remote Similarity	0.6047	NPC95783
Remote Similarity	0.6044	NPC116555
Remote Similarity	0.6041	NPC288445
Remote Similarity	0.6039	NPC313791
Remote Similarity	0.6038	NPC108011
Remote Similarity	0.6038	NPC285923
Remote Similarity	0.6037	NPC329541
Remote Similarity	0.6034	NPC471402
Remote Similarity	0.6034	NPC297486
Remote Similarity	0.6034	NPC240136
Remote Similarity	0.6033	NPC146373
Remote Similarity	0.6033	NPC245244
Remote Similarity	0.6033	NPC166424
Remote Similarity	0.6031	NPC20144
Remote Similarity	0.6029	NPC211997
Remote Similarity	0.6025	NPC477795

Drug Structure

NPD2536 OpenBabel08211702172D 24 27 0 0 1 0 0 0 0 0999 V2000 -1.4264 2.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 1.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 -0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 0.7586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8912 1.1187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2678 2.4058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8366 1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -0.4830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 1.2646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 2.0968 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 -1.6732 2.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3912 2.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 20 2 3 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016079
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.14
ALogP	-0.9119
MLogP	2.67
XLogP	2.506
HDA	5
HBD	1
Rotatable Bonds	5
TPSA	53.13
RO5 Violation	0