NPASS drugs

Drug Information

Drug ID:	NPD6524
Drug Name:
Molecular Formula:	C26H27FN4O2
Canonical SMILES:	Fc1cccc(c1)N1CN=C(C21CCN(CC2)CCN=C(c1ccc2c(c1)cccc2)O)O
Standard InCHI:	InChI=1S/C26H27FN4O2/c27-22-6-3-7-23(17-22)31-18-29-25(33)26(31)10-13-30(14-11-26)15-12-28-24(32)21-9-8-19-4-1-2-5-20(19)16-21/h1-9,16-17H,10-15,18H2,(H,28,32)(H,29,33)
Standard InCHIKey:	MSTXJJGAXXJCBY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6524

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	309
0.1-0.2	1417
0.2-0.3	7887
0.3-0.4	10997
0.4-0.5	6772
0.5-0.6	3181
0.6-0.7	324
0.7-0.8	3
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	0.7325	NPC184437
Intermediate Similarity	0.7219	NPC315257
Intermediate Similarity	0.7006	NPC254798
Remote Similarity	0.6983	NPC471743
Remote Similarity	0.6981	NPC476685
Remote Similarity	0.6981	NPC476689
Remote Similarity	0.6981	NPC476687
Remote Similarity	0.6954	NPC476231
Remote Similarity	0.6914	NPC476118
Remote Similarity	0.6776	NPC147957
Remote Similarity	0.6722	NPC158129
Remote Similarity	0.6703	NPC203754
Remote Similarity	0.6703	NPC150048
Remote Similarity	0.6702	NPC195314
Remote Similarity	0.6685	NPC471294
Remote Similarity	0.6648	NPC471122
Remote Similarity	0.6635	NPC313884
Remote Similarity	0.6635	NPC98371
Remote Similarity	0.6625	NPC476950
Remote Similarity	0.6607	NPC470090
Remote Similarity	0.6587	NPC243162
Remote Similarity	0.658	NPC470787
Remote Similarity	0.658	NPC472540
Remote Similarity	0.658	NPC472539
Remote Similarity	0.6578	NPC472294
Remote Similarity	0.6573	NPC133470
Remote Similarity	0.6573	NPC191863
Remote Similarity	0.6573	NPC85651
Remote Similarity	0.6573	NPC289776
Remote Similarity	0.6561	NPC254762
Remote Similarity	0.6559	NPC477891
Remote Similarity	0.6556	NPC98187
Remote Similarity	0.6546	NPC472542
Remote Similarity	0.6546	NPC472541
Remote Similarity	0.6522	NPC134586
Remote Similarity	0.6516	NPC192209
Remote Similarity	0.6508	NPC276674
Remote Similarity	0.6508	NPC33902
Remote Similarity	0.65	NPC471124
Remote Similarity	0.6492	NPC471196
Remote Similarity	0.6492	NPC471195
Remote Similarity	0.6486	NPC211997
Remote Similarity	0.6467	NPC470548
Remote Similarity	0.6464	NPC278887
Remote Similarity	0.6464	NPC472115
Remote Similarity	0.6464	NPC472114
Remote Similarity	0.6455	NPC476319
Remote Similarity	0.6452	NPC232340
Remote Similarity	0.6444	NPC159319
Remote Similarity	0.6442	NPC9856
Remote Similarity	0.6442	NPC226662
Remote Similarity	0.6441	NPC477156
Remote Similarity	0.6441	NPC477157
Remote Similarity	0.6437	NPC288445
Remote Similarity	0.6436	NPC133306
Remote Similarity	0.6415	NPC109151
Remote Similarity	0.6413	NPC259545
Remote Similarity	0.6413	NPC477185
Remote Similarity	0.6398	NPC477187
Remote Similarity	0.6398	NPC285941
Remote Similarity	0.6393	NPC126481
Remote Similarity	0.6392	NPC326232
Remote Similarity	0.6389	NPC88970
Remote Similarity	0.6389	NPC315214
Remote Similarity	0.6389	NPC47298
Remote Similarity	0.6386	NPC270241
Remote Similarity	0.6364	NPC133261
Remote Similarity	0.6364	NPC187036
Remote Similarity	0.6364	NPC474041
Remote Similarity	0.6364	NPC296163
Remote Similarity	0.6358	NPC472100
Remote Similarity	0.6354	NPC32028
Remote Similarity	0.6354	NPC320088
Remote Similarity	0.6352	NPC273830
Remote Similarity	0.635	NPC295548
Remote Similarity	0.6349	NPC48938
Remote Similarity	0.6348	NPC141353
Remote Similarity	0.6345	NPC102008
Remote Similarity	0.6345	NPC265576
Remote Similarity	0.6339	NPC317430
Remote Similarity	0.6337	NPC471155
Remote Similarity	0.6333	NPC68650
Remote Similarity	0.6321	NPC474904
Remote Similarity	0.6319	NPC471178
Remote Similarity	0.6319	NPC471130
Remote Similarity	0.6313	NPC104345
Remote Similarity	0.6313	NPC32200
Remote Similarity	0.631	NPC326575
Remote Similarity	0.6301	NPC470824
Remote Similarity	0.6301	NPC116519
Remote Similarity	0.6298	NPC124542
Remote Similarity	0.6298	NPC59779
Remote Similarity	0.6298	NPC471177
Remote Similarity	0.6296	NPC314394
Remote Similarity	0.6287	NPC225400
Remote Similarity	0.6287	NPC132847
Remote Similarity	0.6279	NPC473922
Remote Similarity	0.6269	NPC183805
Remote Similarity	0.6264	NPC97367
Remote Similarity	0.6264	NPC264589
Remote Similarity	0.6263	NPC19679
Remote Similarity	0.6263	NPC470317
Remote Similarity	0.6262	NPC294620
Remote Similarity	0.6257	NPC477889
Remote Similarity	0.6256	NPC114335
Remote Similarity	0.6256	NPC470786
Remote Similarity	0.6256	NPC472538
Remote Similarity	0.6256	NPC141915
Remote Similarity	0.6256	NPC280964
Remote Similarity	0.625	NPC318086
Remote Similarity	0.625	NPC44161
Remote Similarity	0.625	NPC33507
Remote Similarity	0.625	NPC475915
Remote Similarity	0.6244	NPC472193
Remote Similarity	0.6244	NPC205403
Remote Similarity	0.6243	NPC477890
Remote Similarity	0.6243	NPC287588
Remote Similarity	0.6243	NPC265383
Remote Similarity	0.6243	NPC472103
Remote Similarity	0.6237	NPC34508
Remote Similarity	0.6237	NPC208060
Remote Similarity	0.6236	NPC471132
Remote Similarity	0.6235	NPC153007
Remote Similarity	0.6228	NPC324611
Remote Similarity	0.6226	NPC31097
Remote Similarity	0.6225	NPC477111
Remote Similarity	0.6224	NPC78284
Remote Similarity	0.6219	NPC52801
Remote Similarity	0.6219	NPC471436
Remote Similarity	0.6218	NPC470550
Remote Similarity	0.6215	NPC132631
Remote Similarity	0.6215	NPC103687
Remote Similarity	0.6212	NPC232130
Remote Similarity	0.6211	NPC190461
Remote Similarity	0.6211	NPC260118
Remote Similarity	0.6209	NPC272174
Remote Similarity	0.6207	NPC475288
Remote Similarity	0.6205	NPC276430
Remote Similarity	0.6201	NPC26601
Remote Similarity	0.6201	NPC18614
Remote Similarity	0.62	NPC25897
Remote Similarity	0.62	NPC249040
Remote Similarity	0.6198	NPC249405
Remote Similarity	0.6198	NPC307396
Remote Similarity	0.6198	NPC15102
Remote Similarity	0.6196	NPC233650
Remote Similarity	0.6193	NPC237649
Remote Similarity	0.6193	NPC300596
Remote Similarity	0.6186	NPC128751
Remote Similarity	0.6183	NPC355
Remote Similarity	0.6182	NPC259098
Remote Similarity	0.6182	NPC197680
Remote Similarity	0.6181	NPC212213
Remote Similarity	0.6179	NPC474896
Remote Similarity	0.6178	NPC311936
Remote Similarity	0.6178	NPC192939
Remote Similarity	0.6178	NPC288232
Remote Similarity	0.6178	NPC215747
Remote Similarity	0.6174	NPC291610
Remote Similarity	0.6171	NPC469735
Remote Similarity	0.617	NPC472122
Remote Similarity	0.617	NPC56618
Remote Similarity	0.617	NPC475607
Remote Similarity	0.617	NPC24594
Remote Similarity	0.6165	NPC475422
Remote Similarity	0.6164	NPC264580
Remote Similarity	0.6163	NPC22082
Remote Similarity	0.6163	NPC186284
Remote Similarity	0.6162	NPC134858
Remote Similarity	0.6159	NPC211551
Remote Similarity	0.6158	NPC478032
Remote Similarity	0.6158	NPC475070
Remote Similarity	0.6154	NPC469497
Remote Similarity	0.6154	NPC131718
Remote Similarity	0.6154	NPC81229
Remote Similarity	0.6154	NPC27904
Remote Similarity	0.6154	NPC106833
Remote Similarity	0.6154	NPC255229
Remote Similarity	0.6154	NPC3715
Remote Similarity	0.615	NPC472123
Remote Similarity	0.6146	NPC119579
Remote Similarity	0.6146	NPC179704
Remote Similarity	0.6146	NPC471742
Remote Similarity	0.6145	NPC52475
Remote Similarity	0.6142	NPC329541
Remote Similarity	0.6141	NPC477975
Remote Similarity	0.6138	NPC474081
Remote Similarity	0.6138	NPC293472
Remote Similarity	0.6136	NPC469740
Remote Similarity	0.6133	NPC469428
Remote Similarity	0.6133	NPC153694
Remote Similarity	0.6133	NPC178681
Remote Similarity	0.6133	NPC211525
Remote Similarity	0.6131	NPC3202
Remote Similarity	0.6129	NPC469915
Remote Similarity	0.6127	NPC477113
Remote Similarity	0.6126	NPC144114
Remote Similarity	0.6124	NPC206592
Remote Similarity	0.6121	NPC478079
Remote Similarity	0.612	NPC230942

Drug Structure

NPD6524 OpenBabel08211710072D 35 39 0 0 1 0 0 0 0 0999 V2000 -10.4398 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4398 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3179 2.5743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.5933 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 -6.1097 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 22 1 0 0 0 0 7 23 2 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 30 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 29 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 23 31 1 0 0 0 0 24 28 2 3 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 25 33 1 0 0 0 0 26 31 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018015
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46937439
ChEBI
CAS Number

Drug Properties

Molecular Weight	446.21
ALogP	-1.8005
MLogP	3.55
XLogP	6.56
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	71.66
RO5 Violation	1