NPASS drugs

Drug Information

Drug ID:	NPD6528
Drug Name:	Aew-541
Molecular Formula:	C26H27N5O
Canonical SMILES:	Nc1ncnc2c1c(cn2[C@@H]1C[C@H](C1)N1CCC1)c1cccc(c1)OCc1ccccc1
Standard InCHI:	InChI=1S/C26H27N5O/c27-25-24-23(19-8-4-9-22(12-19)32-16-18-6-2-1-3-7-18)15-31(26(24)29-17-28-25)21-13-20(14-21)30-10-5-11-30/h1-4,6-9,12,15,17,20-21H,5,10-11,13-14,16H2,(H2,27,28,29)/t20-,21-
Standard InCHIKey:	USVCWSAJUAARAL-MEMLXQNLSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6528

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	552
0.1-0.2	3392
0.2-0.3	9422
0.3-0.4	7834
0.4-0.5	6991
0.5-0.6	2281
0.6-0.7	402
0.7-0.8	16
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	0.7636	NPC130570
Intermediate Similarity	0.7357	NPC160666
Intermediate Similarity	0.726	NPC471603
Intermediate Similarity	0.7241	NPC30540
Intermediate Similarity	0.7143	NPC308906
Intermediate Similarity	0.7136	NPC242923
Intermediate Similarity	0.7103	NPC287437
Intermediate Similarity	0.7097	NPC285558
Intermediate Similarity	0.7091	NPC290689
Intermediate Similarity	0.7087	NPC115595
Intermediate Similarity	0.7081	NPC472289
Intermediate Similarity	0.7078	NPC476465
Intermediate Similarity	0.7059	NPC208284
Intermediate Similarity	0.7051	NPC475774
Intermediate Similarity	0.7014	NPC92111
Intermediate Similarity	0.7012	NPC56271
Remote Similarity	0.6996	NPC180504
Remote Similarity	0.6991	NPC477019
Remote Similarity	0.6991	NPC250178
Remote Similarity	0.6991	NPC176538
Remote Similarity	0.6981	NPC133140
Remote Similarity	0.6981	NPC195268
Remote Similarity	0.6967	NPC76748
Remote Similarity	0.6957	NPC470474
Remote Similarity	0.6957	NPC132631
Remote Similarity	0.6957	NPC103687
Remote Similarity	0.6919	NPC296527
Remote Similarity	0.6909	NPC323345
Remote Similarity	0.6909	NPC470164
Remote Similarity	0.6901	NPC472031
Remote Similarity	0.6901	NPC472067
Remote Similarity	0.6901	NPC472066
Remote Similarity	0.6901	NPC51854
Remote Similarity	0.6884	NPC473053
Remote Similarity	0.6881	NPC31930
Remote Similarity	0.6869	NPC307963
Remote Similarity	0.6866	NPC476578
Remote Similarity	0.6866	NPC476582
Remote Similarity	0.6866	NPC4071
Remote Similarity	0.6861	NPC123976
Remote Similarity	0.6861	NPC167860
Remote Similarity	0.686	NPC9729
Remote Similarity	0.6847	NPC82548
Remote Similarity	0.6833	NPC477806
Remote Similarity	0.6833	NPC477805
Remote Similarity	0.6833	NPC477796
Remote Similarity	0.6833	NPC477795
Remote Similarity	0.6818	NPC476138
Remote Similarity	0.6818	NPC245816
Remote Similarity	0.6818	NPC472068
Remote Similarity	0.6804	NPC232727
Remote Similarity	0.6802	NPC313189
Remote Similarity	0.68	NPC26679
Remote Similarity	0.6792	NPC39092
Remote Similarity	0.6787	NPC36229
Remote Similarity	0.6787	NPC476581
Remote Similarity	0.6787	NPC16452
Remote Similarity	0.6787	NPC475070
Remote Similarity	0.677	NPC149471
Remote Similarity	0.677	NPC271215
Remote Similarity	0.6758	NPC234197
Remote Similarity	0.6758	NPC329793
Remote Similarity	0.6752	NPC314954
Remote Similarity	0.6728	NPC251090
Remote Similarity	0.6726	NPC53069
Remote Similarity	0.6726	NPC296482
Remote Similarity	0.6726	NPC202768
Remote Similarity	0.6726	NPC135549
Remote Similarity	0.6696	NPC476287
Remote Similarity	0.6682	NPC472111
Remote Similarity	0.6682	NPC329747
Remote Similarity	0.6667	NPC174758
Remote Similarity	0.6667	NPC469554
Remote Similarity	0.6667	NPC101543
Remote Similarity	0.6667	NPC185782
Remote Similarity	0.6667	NPC470549
Remote Similarity	0.6653	NPC171393
Remote Similarity	0.6653	NPC295452
Remote Similarity	0.6652	NPC171409
Remote Similarity	0.6652	NPC100079
Remote Similarity	0.6652	NPC96405
Remote Similarity	0.6652	NPC23614
Remote Similarity	0.6639	NPC471614
Remote Similarity	0.6638	NPC17305
Remote Similarity	0.6638	NPC187145
Remote Similarity	0.6638	NPC170114
Remote Similarity	0.6637	NPC118832
Remote Similarity	0.6637	NPC165349
Remote Similarity	0.6637	NPC188420
Remote Similarity	0.6637	NPC274291
Remote Similarity	0.6637	NPC264166
Remote Similarity	0.6637	NPC329708
Remote Similarity	0.6637	NPC47059
Remote Similarity	0.6636	NPC254762
Remote Similarity	0.6635	NPC317054
Remote Similarity	0.6623	NPC48317
Remote Similarity	0.6623	NPC266931
Remote Similarity	0.6623	NPC193267
Remote Similarity	0.6623	NPC213530
Remote Similarity	0.6618	NPC97367
Remote Similarity	0.6606	NPC315957
Remote Similarity	0.6606	NPC19872
Remote Similarity	0.6606	NPC280638
Remote Similarity	0.6593	NPC174672
Remote Similarity	0.6585	NPC471178
Remote Similarity	0.6583	NPC295228
Remote Similarity	0.6579	NPC94157
Remote Similarity	0.6579	NPC251160
Remote Similarity	0.6579	NPC202605
Remote Similarity	0.6579	NPC112206
Remote Similarity	0.6569	NPC471177
Remote Similarity	0.6569	NPC124542
Remote Similarity	0.6569	NPC59779
Remote Similarity	0.6564	NPC471304
Remote Similarity	0.6564	NPC5145
Remote Similarity	0.6564	NPC11464
Remote Similarity	0.656	NPC289786
Remote Similarity	0.656	NPC329541
Remote Similarity	0.6557	NPC144114
Remote Similarity	0.6552	NPC46451
Remote Similarity	0.6545	NPC267928
Remote Similarity	0.6537	NPC12100
Remote Similarity	0.6526	NPC176127
Remote Similarity	0.6525	NPC2497
Remote Similarity	0.6522	NPC235076
Remote Similarity	0.6522	NPC50511
Remote Similarity	0.6518	NPC223427
Remote Similarity	0.6514	NPC99666
Remote Similarity	0.6509	NPC271792
Remote Similarity	0.6509	NPC467439
Remote Similarity	0.6507	NPC208060
Remote Similarity	0.6507	NPC472098
Remote Similarity	0.65	NPC96584
Remote Similarity	0.65	NPC13880
Remote Similarity	0.65	NPC255800
Remote Similarity	0.6498	NPC157931
Remote Similarity	0.6494	NPC274982
Remote Similarity	0.6494	NPC470799
Remote Similarity	0.6494	NPC8022
Remote Similarity	0.6485	NPC201508
Remote Similarity	0.6479	NPC477891
Remote Similarity	0.6478	NPC162530
Remote Similarity	0.6476	NPC287208
Remote Similarity	0.6476	NPC475910
Remote Similarity	0.6466	NPC476041
Remote Similarity	0.6466	NPC304926
Remote Similarity	0.6457	NPC121772
Remote Similarity	0.6453	NPC132642
Remote Similarity	0.6453	NPC472099
Remote Similarity	0.6441	NPC322482
Remote Similarity	0.6438	NPC204446
Remote Similarity	0.6438	NPC324149
Remote Similarity	0.6438	NPC473822
Remote Similarity	0.6435	NPC171171
Remote Similarity	0.6426	NPC310118
Remote Similarity	0.6425	NPC194967
Remote Similarity	0.6423	NPC75179
Remote Similarity	0.6422	NPC26850
Remote Similarity	0.6419	NPC470020
Remote Similarity	0.6414	NPC125597
Remote Similarity	0.6411	NPC164664
Remote Similarity	0.6408	NPC177404
Remote Similarity	0.6407	NPC478074
Remote Similarity	0.6407	NPC236668
Remote Similarity	0.6402	NPC474798
Remote Similarity	0.6402	NPC315822
Remote Similarity	0.64	NPC470678
Remote Similarity	0.6398	NPC312872
Remote Similarity	0.6396	NPC77555
Remote Similarity	0.6396	NPC224928
Remote Similarity	0.6384	NPC11017
Remote Similarity	0.6383	NPC477533
Remote Similarity	0.6379	NPC146976
Remote Similarity	0.6376	NPC469589
Remote Similarity	0.6372	NPC220765
Remote Similarity	0.6372	NPC162484
Remote Similarity	0.6368	NPC96321
Remote Similarity	0.6368	NPC72211
Remote Similarity	0.6364	NPC264176
Remote Similarity	0.6364	NPC471448
Remote Similarity	0.6364	NPC329631
Remote Similarity	0.636	NPC26543
Remote Similarity	0.636	NPC110151
Remote Similarity	0.636	NPC107160
Remote Similarity	0.6356	NPC473317
Remote Similarity	0.6351	NPC70259
Remote Similarity	0.6349	NPC475253
Remote Similarity	0.6345	NPC35761
Remote Similarity	0.6345	NPC471615
Remote Similarity	0.6344	NPC470930
Remote Similarity	0.6344	NPC470500
Remote Similarity	0.6343	NPC204717
Remote Similarity	0.6343	NPC84478
Remote Similarity	0.6341	NPC99891
Remote Similarity	0.634	NPC136924
Remote Similarity	0.634	NPC292958
Remote Similarity	0.6339	NPC63109
Remote Similarity	0.6335	NPC475190
Remote Similarity	0.6333	NPC471762
Remote Similarity	0.6333	NPC476997

Drug Structure

NPD6528 OpenBabel08211710072D 34 39 0 0 1 0 0 0 0 0999 V2000 -9.1527 5.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1650 5.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7820 5.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1896 5.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4237 4.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8190 4.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4729 3.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 3.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0776 3.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 5.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4360 3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 4.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7071 2.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4606 3.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 4.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 4.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 5.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 4.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 6.3085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 6.3992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 4.9465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 3.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0899 2.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1445 7.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 5.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 22 2 0 0 0 0 10 30 1 0 0 0 0 11 30 1 0 0 0 0 12 19 2 0 0 0 0 12 22 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 23 2 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 19 23 1 0 0 0 0 20 13 1 6 0 0 0 20 30 1 0 0 0 0 21 13 1 1 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 33 1 0 0 0 0 27 34 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	425.22
ALogP	-1.8076
MLogP	3.66
XLogP	5.341
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	69.2
RO5 Violation	1