NPASS drugs

Drug Information

Drug ID:	NPD5044
Drug Name:	Cc-401
Molecular Formula:	C22H24N6O
Canonical SMILES:	C1CCN(CC1)CCOc1cccc(c1)c1n[nH]c2c1cc(cc2)c1nc[nH]n1
Standard InCHI:	InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
Standard InCHIKey:	XDJCLCLBSGGNKS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5044

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	707
0.1-0.2	6171
0.2-0.3	7075
0.3-0.4	11729
0.4-0.5	3169
0.5-0.6	1588
0.6-0.7	441
0.7-0.8	9
0.8-0.85	1
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	0.8304	NPC180504
Intermediate Similarity	0.765	NPC130570
Intermediate Similarity	0.75	NPC476465
Intermediate Similarity	0.7296	NPC94157
Intermediate Similarity	0.7243	NPC160666
Intermediate Similarity	0.7179	NPC208284
Intermediate Similarity	0.7155	NPC132642
Intermediate Similarity	0.7126	NPC56271
Intermediate Similarity	0.7033	NPC475253
Intermediate Similarity	0.7	NPC30540
Remote Similarity	0.6953	NPC475774
Remote Similarity	0.6949	NPC473181
Remote Similarity	0.6946	NPC470549
Remote Similarity	0.6939	NPC103687
Remote Similarity	0.6939	NPC132631
Remote Similarity	0.6935	NPC469554
Remote Similarity	0.692	NPC199667
Remote Similarity	0.6917	NPC170114
Remote Similarity	0.6916	NPC92111
Remote Similarity	0.6911	NPC473185
Remote Similarity	0.6897	NPC329793
Remote Similarity	0.6883	NPC314954
Remote Similarity	0.6883	NPC315822
Remote Similarity	0.6872	NPC76748
Remote Similarity	0.6867	NPC101543
Remote Similarity	0.6867	NPC473186
Remote Similarity	0.6862	NPC473180
Remote Similarity	0.6862	NPC471603
Remote Similarity	0.6851	NPC285558
Remote Similarity	0.685	NPC171393
Remote Similarity	0.685	NPC295452
Remote Similarity	0.6828	NPC242928
Remote Similarity	0.6828	NPC296527
Remote Similarity	0.6824	NPC19872
Remote Similarity	0.6824	NPC176538
Remote Similarity	0.6813	NPC39370
Remote Similarity	0.6809	NPC245816
Remote Similarity	0.6809	NPC476138
Remote Similarity	0.6803	NPC477533
Remote Similarity	0.6784	NPC39092
Remote Similarity	0.6783	NPC307963
Remote Similarity	0.6774	NPC187145
Remote Similarity	0.6762	NPC250178
Remote Similarity	0.6752	NPC329747
Remote Similarity	0.6737	NPC162484
Remote Similarity	0.6724	NPC194967
Remote Similarity	0.6722	NPC26679
Remote Similarity	0.672	NPC115595
Remote Similarity	0.6708	NPC471304
Remote Similarity	0.6694	NPC476287
Remote Similarity	0.6694	NPC473179
Remote Similarity	0.6693	NPC473183
Remote Similarity	0.6667	NPC72211
Remote Similarity	0.6652	NPC251090
Remote Similarity	0.6652	NPC70259
Remote Similarity	0.6642	NPC150447
Remote Similarity	0.664	NPC257851
Remote Similarity	0.6639	NPC123976
Remote Similarity	0.6639	NPC167860
Remote Similarity	0.6639	NPC62995
Remote Similarity	0.6638	NPC128823
Remote Similarity	0.6628	NPC472067
Remote Similarity	0.6628	NPC472031
Remote Similarity	0.6628	NPC472066
Remote Similarity	0.6626	NPC469592
Remote Similarity	0.6626	NPC471080
Remote Similarity	0.6626	NPC478074
Remote Similarity	0.6614	NPC24802
Remote Similarity	0.6614	NPC473184
Remote Similarity	0.6609	NPC205934
Remote Similarity	0.6609	NPC43787
Remote Similarity	0.6608	NPC176127
Remote Similarity	0.6598	NPC185782
Remote Similarity	0.6598	NPC50511
Remote Similarity	0.6597	NPC223427
Remote Similarity	0.6582	NPC267423
Remote Similarity	0.6582	NPC476044
Remote Similarity	0.6582	NPC232727
Remote Similarity	0.6574	NPC157931
Remote Similarity	0.6573	NPC477532
Remote Similarity	0.657	NPC5145
Remote Similarity	0.6569	NPC475070
Remote Similarity	0.6569	NPC470930
Remote Similarity	0.6568	NPC287437
Remote Similarity	0.6565	NPC26543
Remote Similarity	0.6564	NPC477891
Remote Similarity	0.6564	NPC474798
Remote Similarity	0.6564	NPC144114
Remote Similarity	0.6557	NPC266931
Remote Similarity	0.6556	NPC475910
Remote Similarity	0.6553	NPC267928
Remote Similarity	0.6552	NPC471891
Remote Similarity	0.6548	NPC252251
Remote Similarity	0.6542	NPC477113
Remote Similarity	0.6538	NPC131017
Remote Similarity	0.6534	NPC227908
Remote Similarity	0.6529	NPC201697
Remote Similarity	0.6525	NPC478081
Remote Similarity	0.6518	NPC469594
Remote Similarity	0.6518	NPC208060
Remote Similarity	0.6518	NPC96321
Remote Similarity	0.6517	NPC74619
Remote Similarity	0.65	NPC329708
Remote Similarity	0.65	NPC165349
Remote Similarity	0.65	NPC274291
Remote Similarity	0.65	NPC47059
Remote Similarity	0.65	NPC264166
Remote Similarity	0.65	NPC118832
Remote Similarity	0.6496	NPC475190
Remote Similarity	0.6496	NPC477531
Remote Similarity	0.6494	NPC254762
Remote Similarity	0.6492	NPC213530
Remote Similarity	0.6492	NPC193267
Remote Similarity	0.6489	NPC472068
Remote Similarity	0.6488	NPC477111
Remote Similarity	0.6486	NPC477066
Remote Similarity	0.6485	NPC475085
Remote Similarity	0.6485	NPC475112
Remote Similarity	0.6485	NPC291535
Remote Similarity	0.6478	NPC476041
Remote Similarity	0.6478	NPC473189
Remote Similarity	0.6478	NPC304926
Remote Similarity	0.6473	NPC11408
Remote Similarity	0.6473	NPC476106
Remote Similarity	0.6471	NPC121772
Remote Similarity	0.6462	NPC478082
Remote Similarity	0.6462	NPC477067
Remote Similarity	0.6461	NPC469589
Remote Similarity	0.6458	NPC103388
Remote Similarity	0.6457	NPC209174
Remote Similarity	0.6453	NPC99666
Remote Similarity	0.6453	NPC324149
Remote Similarity	0.6449	NPC48353
Remote Similarity	0.6445	NPC141053
Remote Similarity	0.6443	NPC6215
Remote Similarity	0.6441	NPC13880
Remote Similarity	0.6438	NPC26850
Remote Similarity	0.6437	NPC477805
Remote Similarity	0.6437	NPC477795
Remote Similarity	0.6437	NPC477806
Remote Similarity	0.6437	NPC288349
Remote Similarity	0.6437	NPC477110
Remote Similarity	0.6437	NPC470799
Remote Similarity	0.6437	NPC477796
Remote Similarity	0.6437	NPC8022
Remote Similarity	0.6435	NPC284678
Remote Similarity	0.6432	NPC470500
Remote Similarity	0.6429	NPC164664
Remote Similarity	0.6429	NPC125597
Remote Similarity	0.6426	NPC308906
Remote Similarity	0.6426	NPC84853
Remote Similarity	0.6423	NPC217554
Remote Similarity	0.6423	NPC477610
Remote Similarity	0.6423	NPC81175
Remote Similarity	0.642	NPC287208
Remote Similarity	0.642	NPC314957
Remote Similarity	0.642	NPC82548
Remote Similarity	0.6418	NPC63109
Remote Similarity	0.6416	NPC312872
Remote Similarity	0.6414	NPC77555
Remote Similarity	0.6414	NPC70956
Remote Similarity	0.6414	NPC243834
Remote Similarity	0.6412	NPC284141
Remote Similarity	0.6408	NPC242923
Remote Similarity	0.6406	NPC196718
Remote Similarity	0.6405	NPC472111
Remote Similarity	0.6405	NPC470164
Remote Similarity	0.6405	NPC323345
Remote Similarity	0.6403	NPC2497
Remote Similarity	0.6402	NPC234197
Remote Similarity	0.6402	NPC11017
Remote Similarity	0.6402	NPC315957
Remote Similarity	0.64	NPC86078
Remote Similarity	0.6398	NPC473540
Remote Similarity	0.6396	NPC118511
Remote Similarity	0.6395	NPC230805
Remote Similarity	0.6395	NPC472289
Remote Similarity	0.6395	NPC295228
Remote Similarity	0.6388	NPC475666
Remote Similarity	0.6385	NPC471614
Remote Similarity	0.6382	NPC472098
Remote Similarity	0.6381	NPC53534
Remote Similarity	0.6381	NPC473182
Remote Similarity	0.6379	NPC171171
Remote Similarity	0.6379	NPC193777
Remote Similarity	0.6377	NPC51854
Remote Similarity	0.6375	NPC310118
Remote Similarity	0.6371	NPC472193
Remote Similarity	0.6368	NPC471593
Remote Similarity	0.6367	NPC290689
Remote Similarity	0.6367	NPC11464
Remote Similarity	0.6364	NPC84478
Remote Similarity	0.6364	NPC471615
Remote Similarity	0.6364	NPC17437
Remote Similarity	0.636	NPC292958
Remote Similarity	0.6356	NPC162530
Remote Similarity	0.6353	NPC471762
Remote Similarity	0.635	NPC81939
Remote Similarity	0.635	NPC228206
Remote Similarity	0.6349	NPC280272

Drug Structure

NPD5044 OpenBabel08211706322D 31 35 0 0 0 0 0 0 0 0999 V2000 7.0327 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 4.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 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 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 3.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 3.8203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 5.1293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 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 -1.8174 4.3203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 6.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 28 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000079
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10430360
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.20
ALogP	-1.7993
MLogP	3.11
XLogP	4.403
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	82.72
RO5 Violation	0