NPASS drugs

Drug Information

Drug ID:	NPD7142
Drug Name:	AWD-160-275; AWD-23-111
Molecular Formula:	C28H44N4O4
Canonical SMILES:	CCN(CCCN(C(=O)c1ccc(cc1)N(=O)=O)CC(=O)N(C1CCCCC1)C1CCCCC1)CC
Standard InCHI:	InChI=1S/C28H44N4O4/c1-3-29(4-2)20-11-21-30(28(34)23-16-18-26(19-17-23)32(35)36)22-27(33)31(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h16-19,24-25H,3-15,20-22H2,1-2H3
Standard InCHIKey:	ZZRUNKWLFOCIGS-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7142

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	211
0.1-0.2	2027
0.2-0.3	9440
0.3-0.4	12795
0.4-0.5	5007
0.5-0.6	1225
0.6-0.7	177
0.7-0.8	8
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	0.7518	NPC322433
Intermediate Similarity	0.7518	NPC226143
Intermediate Similarity	0.7206	NPC57051
Intermediate Similarity	0.7162	NPC316104
Intermediate Similarity	0.7162	NPC162417
Intermediate Similarity	0.7123	NPC314431
Intermediate Similarity	0.7123	NPC280807
Intermediate Similarity	0.7055	NPC328270
Remote Similarity	0.6993	NPC471164
Remote Similarity	0.6993	NPC39818
Remote Similarity	0.6992	NPC473418
Remote Similarity	0.6982	NPC14849
Remote Similarity	0.6972	NPC161956
Remote Similarity	0.6972	NPC258531
Remote Similarity	0.6972	NPC112373
Remote Similarity	0.6966	NPC470343
Remote Similarity	0.6966	NPC79698
Remote Similarity	0.6966	NPC472244
Remote Similarity	0.6939	NPC150863
Remote Similarity	0.6923	NPC257490
Remote Similarity	0.6901	NPC291962
Remote Similarity	0.6901	NPC177684
Remote Similarity	0.6892	NPC472245
Remote Similarity	0.6871	NPC154478
Remote Similarity	0.6864	NPC328611
Remote Similarity	0.6863	NPC83214
Remote Similarity	0.6853	NPC27833
Remote Similarity	0.6852	NPC84317
Remote Similarity	0.6842	NPC182057
Remote Similarity	0.6842	NPC131450
Remote Similarity	0.6842	NPC147298
Remote Similarity	0.6813	NPC66936
Remote Similarity	0.68	NPC207428
Remote Similarity	0.6781	NPC192533
Remote Similarity	0.6776	NPC300299
Remote Similarity	0.6753	NPC469560
Remote Similarity	0.6747	NPC189116
Remote Similarity	0.6733	NPC126458
Remote Similarity	0.6689	NPC473962
Remote Similarity	0.6689	NPC314278
Remote Similarity	0.6688	NPC122553
Remote Similarity	0.6667	NPC478039
Remote Similarity	0.6667	NPC248862
Remote Similarity	0.6625	NPC254798
Remote Similarity	0.6606	NPC222029
Remote Similarity	0.6606	NPC104345
Remote Similarity	0.6603	NPC207554
Remote Similarity	0.6597	NPC220698
Remote Similarity	0.6582	NPC478040
Remote Similarity	0.6575	NPC103292
Remote Similarity	0.6573	NPC239357
Remote Similarity	0.6566	NPC276085
Remote Similarity	0.6564	NPC117032
Remote Similarity	0.6561	NPC2823
Remote Similarity	0.6561	NPC470301
Remote Similarity	0.6556	NPC187231
Remote Similarity	0.6545	NPC36836
Remote Similarity	0.6545	NPC63370
Remote Similarity	0.6544	NPC38262
Remote Similarity	0.6541	NPC314186
Remote Similarity	0.6536	NPC130655
Remote Similarity	0.6519	NPC291610
Remote Similarity	0.6513	NPC314098
Remote Similarity	0.6507	NPC179605
Remote Similarity	0.6507	NPC279385
Remote Similarity	0.65	NPC472242
Remote Similarity	0.6497	NPC472243
Remote Similarity	0.6496	NPC167336
Remote Similarity	0.649	NPC209389
Remote Similarity	0.649	NPC473322
Remote Similarity	0.6486	NPC254698
Remote Similarity	0.6478	NPC469537
Remote Similarity	0.6477	NPC288305
Remote Similarity	0.6456	NPC471574
Remote Similarity	0.645	NPC138293
Remote Similarity	0.645	NPC113056
Remote Similarity	0.6438	NPC470822
Remote Similarity	0.6433	NPC475248
Remote Similarity	0.6433	NPC319645
Remote Similarity	0.6433	NPC63047
Remote Similarity	0.6416	NPC242269
Remote Similarity	0.641	NPC471123
Remote Similarity	0.6403	NPC55529
Remote Similarity	0.6392	NPC130251
Remote Similarity	0.6387	NPC474473
Remote Similarity	0.6369	NPC133003
Remote Similarity	0.6358	NPC324445
Remote Similarity	0.6358	NPC318183
Remote Similarity	0.6352	NPC301760
Remote Similarity	0.634	NPC179224
Remote Similarity	0.6335	NPC136002
Remote Similarity	0.6335	NPC190945
Remote Similarity	0.6325	NPC295021
Remote Similarity	0.6316	NPC256452
Remote Similarity	0.6316	NPC471130
Remote Similarity	0.6312	NPC472241
Remote Similarity	0.6309	NPC268534
Remote Similarity	0.6301	NPC470545
Remote Similarity	0.6294	NPC35510
Remote Similarity	0.6294	NPC253667
Remote Similarity	0.6289	NPC242933
Remote Similarity	0.6289	NPC315051
Remote Similarity	0.6286	NPC172170
Remote Similarity	0.6286	NPC20322
Remote Similarity	0.6275	NPC111428
Remote Similarity	0.6267	NPC2982
Remote Similarity	0.6259	NPC470546
Remote Similarity	0.6258	NPC53044
Remote Similarity	0.625	NPC75496
Remote Similarity	0.6242	NPC473329
Remote Similarity	0.6237	NPC472540
Remote Similarity	0.6237	NPC470787
Remote Similarity	0.6237	NPC472539
Remote Similarity	0.6235	NPC225319
Remote Similarity	0.6233	NPC470544
Remote Similarity	0.6225	NPC22746
Remote Similarity	0.6213	NPC113946
Remote Similarity	0.6207	NPC472118
Remote Similarity	0.6205	NPC314223
Remote Similarity	0.6203	NPC472542
Remote Similarity	0.6203	NPC472541
Remote Similarity	0.6199	NPC289776
Remote Similarity	0.6199	NPC133470
Remote Similarity	0.6199	NPC88970
Remote Similarity	0.6199	NPC191863
Remote Similarity	0.6194	NPC255447
Remote Similarity	0.6185	NPC279527
Remote Similarity	0.6185	NPC214960
Remote Similarity	0.6184	NPC205946
Remote Similarity	0.6174	NPC200964
Remote Similarity	0.6173	NPC308197
Remote Similarity	0.6171	NPC355
Remote Similarity	0.6164	NPC473573
Remote Similarity	0.6164	NPC287358
Remote Similarity	0.6154	NPC29285
Remote Similarity	0.6154	NPC469536
Remote Similarity	0.6149	NPC316202
Remote Similarity	0.6145	NPC286994
Remote Similarity	0.6144	NPC136453
Remote Similarity	0.6141	NPC471196
Remote Similarity	0.6141	NPC471195
Remote Similarity	0.6118	NPC222466
Remote Similarity	0.6105	NPC469741
Remote Similarity	0.6104	NPC71933
Remote Similarity	0.6104	NPC239990
Remote Similarity	0.6104	NPC152850
Remote Similarity	0.6104	NPC105114
Remote Similarity	0.6104	NPC89923
Remote Similarity	0.6102	NPC470548
Remote Similarity	0.6096	NPC246904
Remote Similarity	0.609	NPC314473
Remote Similarity	0.6089	NPC475094
Remote Similarity	0.6082	NPC473003
Remote Similarity	0.6081	NPC31651
Remote Similarity	0.608	NPC292265
Remote Similarity	0.6078	NPC101719
Remote Similarity	0.6077	NPC470317
Remote Similarity	0.6074	NPC314287
Remote Similarity	0.6071	NPC473002
Remote Similarity	0.6054	NPC218710
Remote Similarity	0.6054	NPC324091
Remote Similarity	0.6054	NPC313293
Remote Similarity	0.6051	NPC40364
Remote Similarity	0.6049	NPC43477
Remote Similarity	0.6049	NPC22082
Remote Similarity	0.6049	NPC186284
Remote Similarity	0.6045	NPC161861
Remote Similarity	0.6032	NPC471199
Remote Similarity	0.6031	NPC17497
Remote Similarity	0.6031	NPC305602
Remote Similarity	0.6028	NPC476198
Remote Similarity	0.6028	NPC313362
Remote Similarity	0.6026	NPC71684
Remote Similarity	0.6026	NPC194562
Remote Similarity	0.6026	NPC200589
Remote Similarity	0.6023	NPC61013
Remote Similarity	0.6023	NPC123241
Remote Similarity	0.6012	NPC243756
Remote Similarity	0.6012	NPC154602
Remote Similarity	0.6011	NPC469529
Remote Similarity	0.6	NPC43755
Remote Similarity	0.6	NPC307437
Remote Similarity	0.6	NPC58827
Remote Similarity	0.6	NPC72473
Remote Similarity	0.6	NPC325599
Remote Similarity	0.5989	NPC470205
Remote Similarity	0.5988	NPC193410
Remote Similarity	0.5988	NPC36495
Remote Similarity	0.5988	NPC242000
Remote Similarity	0.5987	NPC157311
Remote Similarity	0.5987	NPC231382
Remote Similarity	0.5986	NPC33742
Remote Similarity	0.5986	NPC45033
Remote Similarity	0.5976	NPC122106
Remote Similarity	0.5976	NPC285381
Remote Similarity	0.5975	NPC266425
Remote Similarity	0.5974	NPC474926
Remote Similarity	0.5969	NPC106118
Remote Similarity	0.5963	NPC159722
Remote Similarity	0.596	NPC316582

Drug Structure

NPD7142 OpenBabel08211711362D 36 38 0 0 0 0 0 0 0 0999 V2000 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -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 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 6.0622 1.5000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 26 2 0 0 0 0 19 26 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 31 1 0 0 0 0 27 33 2 0 0 0 0 28 30 1 0 0 0 0 28 34 2 0 0 0 0 32 35 2 0 0 0 0 32 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015201; DIB001335
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.34
ALogP	-3.3383
MLogP	3.66
XLogP	5.879
HDA	5
HBD	0
Rotatable Bonds	17
TPSA	87
RO5 Violation	2