NPASS drugs

Drug Information

Drug ID:	NPD3501
Drug Name:	Cerc-301
Molecular Formula:	C19H23FN4O2
Canonical SMILES:	F[C@@H]1CN(CC[C@@H]1CNc1ncccn1)C(=O)OCc1ccc(cc1)C
Standard InCHI:	InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
Standard InCHIKey:	RECBFDWSXWAXHY-IAGOWNOFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3501

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	294
0.1-0.2	2530
0.2-0.3	10015
0.3-0.4	12689
0.4-0.5	3327
0.5-0.6	1871
0.6-0.7	164
0.7-0.8	0
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
Remote Similarity	0.6734	NPC472289
Remote Similarity	0.6722	NPC471323
Remote Similarity	0.6615	NPC164664
Remote Similarity	0.6533	NPC284559
Remote Similarity	0.6495	NPC242923
Remote Similarity	0.6495	NPC476688
Remote Similarity	0.6495	NPC476686
Remote Similarity	0.6495	NPC105758
Remote Similarity	0.6477	NPC471322
Remote Similarity	0.6473	NPC115595
Remote Similarity	0.6471	NPC130570
Remote Similarity	0.6462	NPC243850
Remote Similarity	0.6458	NPC471178
Remote Similarity	0.644	NPC59779
Remote Similarity	0.644	NPC471177
Remote Similarity	0.644	NPC124542
Remote Similarity	0.6426	NPC56271
Remote Similarity	0.6406	NPC97367
Remote Similarity	0.64	NPC116622
Remote Similarity	0.6396	NPC203754
Remote Similarity	0.6396	NPC150048
Remote Similarity	0.6392	NPC278874
Remote Similarity	0.6373	NPC477975
Remote Similarity	0.6372	NPC160666
Remote Similarity	0.6368	NPC284678
Remote Similarity	0.6364	NPC308906
Remote Similarity	0.6359	NPC116961
Remote Similarity	0.6355	NPC254762
Remote Similarity	0.6354	NPC224632
Remote Similarity	0.631	NPC282531
Remote Similarity	0.6303	NPC54537
Remote Similarity	0.6294	NPC208060
Remote Similarity	0.6292	NPC101165
Remote Similarity	0.6291	NPC289086
Remote Similarity	0.6286	NPC103361
Remote Similarity	0.6271	NPC475105
Remote Similarity	0.6271	NPC475090
Remote Similarity	0.6271	NPC329896
Remote Similarity	0.6269	NPC477891
Remote Similarity	0.6267	NPC54981
Remote Similarity	0.6266	NPC150447
Remote Similarity	0.625	NPC471313
Remote Similarity	0.625	NPC135950
Remote Similarity	0.625	NPC471311
Remote Similarity	0.6239	NPC323244
Remote Similarity	0.6239	NPC471603
Remote Similarity	0.6233	NPC17305
Remote Similarity	0.6229	NPC166424
Remote Similarity	0.6229	NPC245244
Remote Similarity	0.6229	NPC146373
Remote Similarity	0.6216	NPC250178
Remote Similarity	0.6215	NPC89490
Remote Similarity	0.6212	NPC313791
Remote Similarity	0.6211	NPC107287
Remote Similarity	0.6209	NPC123395
Remote Similarity	0.6204	NPC476465
Remote Similarity	0.6202	NPC103230
Remote Similarity	0.6202	NPC198673
Remote Similarity	0.6188	NPC470474
Remote Similarity	0.6188	NPC144114
Remote Similarity	0.6181	NPC317054
Remote Similarity	0.6179	NPC470279
Remote Similarity	0.6178	NPC120070
Remote Similarity	0.6167	NPC107160
Remote Similarity	0.6161	NPC168911
Remote Similarity	0.6158	NPC469975
Remote Similarity	0.6158	NPC470233
Remote Similarity	0.6154	NPC177996
Remote Similarity	0.6154	NPC78375
Remote Similarity	0.6154	NPC469813
Remote Similarity	0.6154	NPC476446
Remote Similarity	0.6154	NPC147983
Remote Similarity	0.6154	NPC311276
Remote Similarity	0.6154	NPC29702
Remote Similarity	0.6147	NPC113369
Remote Similarity	0.6143	NPC245916
Remote Similarity	0.614	NPC165349
Remote Similarity	0.614	NPC329708
Remote Similarity	0.614	NPC274291
Remote Similarity	0.614	NPC118832
Remote Similarity	0.614	NPC473376
Remote Similarity	0.614	NPC47059
Remote Similarity	0.614	NPC264166
Remote Similarity	0.6139	NPC473585
Remote Similarity	0.6139	NPC16659
Remote Similarity	0.6136	NPC282247
Remote Similarity	0.6136	NPC54744
Remote Similarity	0.6135	NPC95783
Remote Similarity	0.613	NPC328924
Remote Similarity	0.6129	NPC71238
Remote Similarity	0.6128	NPC295452
Remote Similarity	0.6128	NPC171393
Remote Similarity	0.6121	NPC472069
Remote Similarity	0.6121	NPC472063
Remote Similarity	0.6121	NPC472062
Remote Similarity	0.6111	NPC471614
Remote Similarity	0.6108	NPC233936
Remote Similarity	0.6106	NPC92111
Remote Similarity	0.6106	NPC64216
Remote Similarity	0.6106	NPC138370
Remote Similarity	0.6101	NPC472070
Remote Similarity	0.6098	NPC188387
Remote Similarity	0.6098	NPC163421
Remote Similarity	0.6098	NPC280290
Remote Similarity	0.6091	NPC49217
Remote Similarity	0.6091	NPC98187
Remote Similarity	0.6089	NPC232340
Remote Similarity	0.6089	NPC473317
Remote Similarity	0.6089	NPC265710
Remote Similarity	0.6085	NPC477974
Remote Similarity	0.6085	NPC112741
Remote Similarity	0.6085	NPC239954
Remote Similarity	0.6083	NPC475835
Remote Similarity	0.608	NPC476322
Remote Similarity	0.608	NPC249614
Remote Similarity	0.6079	NPC125597
Remote Similarity	0.6071	NPC102423
Remote Similarity	0.6071	NPC162268
Remote Similarity	0.6071	NPC473057
Remote Similarity	0.607	NPC134586
Remote Similarity	0.6068	NPC30540
Remote Similarity	0.6067	NPC212125
Remote Similarity	0.6067	NPC306397
Remote Similarity	0.6065	NPC327592
Remote Similarity	0.6058	NPC76748
Remote Similarity	0.6056	NPC287437
Remote Similarity	0.6054	NPC477908
Remote Similarity	0.6054	NPC12100
Remote Similarity	0.6054	NPC238945
Remote Similarity	0.6054	NPC206343
Remote Similarity	0.6051	NPC131718
Remote Similarity	0.6048	NPC307963
Remote Similarity	0.6048	NPC289786
Remote Similarity	0.6043	NPC69843
Remote Similarity	0.604	NPC28848
Remote Similarity	0.604	NPC14325
Remote Similarity	0.604	NPC151939
Remote Similarity	0.604	NPC211997
Remote Similarity	0.6037	NPC317373
Remote Similarity	0.6037	NPC472064
Remote Similarity	0.6031	NPC469762
Remote Similarity	0.6028	NPC315957
Remote Similarity	0.6026	NPC187145
Remote Similarity	0.6022	NPC256893
Remote Similarity	0.6022	NPC324611
Remote Similarity	0.6018	NPC318299
Remote Similarity	0.6017	NPC21461
Remote Similarity	0.601	NPC196251
Remote Similarity	0.601	NPC296527
Remote Similarity	0.601	NPC63199
Remote Similarity	0.601	NPC49954
Remote Similarity	0.601	NPC160105
Remote Similarity	0.601	NPC102338
Remote Similarity	0.601	NPC111602
Remote Similarity	0.601	NPC474561
Remote Similarity	0.6	NPC300183
Remote Similarity	0.6	NPC55493
Remote Similarity	0.6	NPC472555
Remote Similarity	0.6	NPC476131
Remote Similarity	0.6	NPC48938
Remote Similarity	0.6	NPC133140
Remote Similarity	0.6	NPC123839
Remote Similarity	0.6	NPC195268
Remote Similarity	0.6	NPC201634
Remote Similarity	0.5992	NPC39092
Remote Similarity	0.5991	NPC317752
Remote Similarity	0.5991	NPC165837
Remote Similarity	0.5991	NPC89987
Remote Similarity	0.5991	NPC285558
Remote Similarity	0.599	NPC94752
Remote Similarity	0.5989	NPC27740
Remote Similarity	0.5982	NPC477111
Remote Similarity	0.5982	NPC63041
Remote Similarity	0.5982	NPC266249
Remote Similarity	0.5981	NPC476582
Remote Similarity	0.5981	NPC284338
Remote Similarity	0.5981	NPC4071
Remote Similarity	0.5981	NPC476578
Remote Similarity	0.598	NPC201700
Remote Similarity	0.5979	NPC469785
Remote Similarity	0.5978	NPC165370
Remote Similarity	0.5973	NPC477901
Remote Similarity	0.5973	NPC320968
Remote Similarity	0.5973	NPC208284
Remote Similarity	0.597	NPC259545
Remote Similarity	0.5967	NPC69914
Remote Similarity	0.5963	NPC323345
Remote Similarity	0.5963	NPC309498
Remote Similarity	0.5963	NPC470164
Remote Similarity	0.5961	NPC240088
Remote Similarity	0.5961	NPC473380
Remote Similarity	0.596	NPC41333
Remote Similarity	0.5959	NPC73952
Remote Similarity	0.5959	NPC259644
Remote Similarity	0.5959	NPC25008
Remote Similarity	0.5959	NPC469786
Remote Similarity	0.5959	NPC469760
Remote Similarity	0.5959	NPC469763
Remote Similarity	0.5959	NPC469765
Remote Similarity	0.5955	NPC472550

Drug Structure

NPD3501 OpenBabel08211703112D 27 29 0 0 1 0 0 0 0 0999 V2000 -10.3923 2.0000 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 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 2 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 F 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 0.0000 -0.0000 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 -5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 14 2 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 24 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 16 11 1 6 0 0 0 16 17 1 0 0 0 0 17 20 1 6 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	358.18
ALogP	0.0192
MLogP	2.78
XLogP	4.25
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	67.35
RO5 Violation	0