NPASS drugs

Drug Information

Drug ID:	NPD7114
Drug Name:
Molecular Formula:	C28H38N4O6
Canonical SMILES:	C=CCN1CCN(CC1)CC(COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC)C)(C)C
Standard InCHI:	InChI=1S/C28H38N4O6/c1-7-11-30-12-14-31(15-13-30)17-28(4,5)18-38-27(34)24-20(3)29-19(2)23(26(33)37-6)25(24)21-9-8-10-22(16-21)32(35)36/h7-10,16,25,29H,1,11-15,17-18H2,2-6H3
Standard InCHIKey:	QBTSPDQKRVMTRU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7114

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	155
0.1-0.2	836
0.2-0.3	3065
0.3-0.4	9960
0.4-0.5	13861
0.5-0.6	2748
0.6-0.7	245
0.7-0.8	17
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
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
High Similarity	0.9079	NPC36836
High Similarity	0.9079	NPC63370
Intermediate Similarity	0.8421	NPC190945
Intermediate Similarity	0.7273	NPC186669
Intermediate Similarity	0.7257	NPC329338
Intermediate Similarity	0.7257	NPC469726
Intermediate Similarity	0.7232	NPC6974
Intermediate Similarity	0.7216	NPC264482
Intermediate Similarity	0.7216	NPC203202
Intermediate Similarity	0.7176	NPC193410
Intermediate Similarity	0.7135	NPC99043
Intermediate Similarity	0.7135	NPC248117
Intermediate Similarity	0.7135	NPC474058
Intermediate Similarity	0.7135	NPC218594
Intermediate Similarity	0.7126	NPC223595
Intermediate Similarity	0.7126	NPC167724
Intermediate Similarity	0.7126	NPC224970
Intermediate Similarity	0.7118	NPC61013
Intermediate Similarity	0.7118	NPC123241
Intermediate Similarity	0.7017	NPC159963
Remote Similarity	0.6994	NPC293458
Remote Similarity	0.6978	NPC97584
Remote Similarity	0.697	NPC282578
Remote Similarity	0.6957	NPC14994
Remote Similarity	0.6845	NPC25401
Remote Similarity	0.6816	NPC181138
Remote Similarity	0.6816	NPC276993
Remote Similarity	0.6816	NPC298851
Remote Similarity	0.6816	NPC293255
Remote Similarity	0.6816	NPC210415
Remote Similarity	0.6816	NPC21752
Remote Similarity	0.6802	NPC161827
Remote Similarity	0.6782	NPC36495
Remote Similarity	0.6768	NPC319645
Remote Similarity	0.6765	NPC473329
Remote Similarity	0.6686	NPC63210
Remote Similarity	0.6686	NPC97380
Remote Similarity	0.6686	NPC243673
Remote Similarity	0.6686	NPC148468
Remote Similarity	0.6686	NPC310403
Remote Similarity	0.6686	NPC263709
Remote Similarity	0.6649	NPC220151
Remote Similarity	0.6649	NPC19692
Remote Similarity	0.6649	NPC316405
Remote Similarity	0.6646	NPC314473
Remote Similarity	0.6629	NPC470069
Remote Similarity	0.6629	NPC52059
Remote Similarity	0.661	NPC99632
Remote Similarity	0.661	NPC282339
Remote Similarity	0.661	NPC176983
Remote Similarity	0.6585	NPC173295
Remote Similarity	0.6573	NPC189116
Remote Similarity	0.6571	NPC469536
Remote Similarity	0.6559	NPC470317
Remote Similarity	0.6552	NPC478076
Remote Similarity	0.6534	NPC211525
Remote Similarity	0.6534	NPC153694
Remote Similarity	0.6528	NPC245916
Remote Similarity	0.6526	NPC313293
Remote Similarity	0.6526	NPC473298
Remote Similarity	0.6524	NPC471742
Remote Similarity	0.6522	NPC81092
Remote Similarity	0.6522	NPC122235
Remote Similarity	0.6522	NPC103605
Remote Similarity	0.6517	NPC472121
Remote Similarity	0.6514	NPC473297
Remote Similarity	0.6512	NPC242000
Remote Similarity	0.6509	NPC308197
Remote Similarity	0.6508	NPC181928
Remote Similarity	0.6506	NPC159722
Remote Similarity	0.65	NPC279527
Remote Similarity	0.65	NPC214960
Remote Similarity	0.6491	NPC473541
Remote Similarity	0.6478	NPC226794
Remote Similarity	0.6477	NPC29285
Remote Similarity	0.6461	NPC201424
Remote Similarity	0.645	NPC475128
Remote Similarity	0.6438	NPC472165
Remote Similarity	0.6437	NPC243756
Remote Similarity	0.6432	NPC476326
Remote Similarity	0.6429	NPC472118
Remote Similarity	0.6425	NPC286871
Remote Similarity	0.6402	NPC469460
Remote Similarity	0.6396	NPC294909
Remote Similarity	0.6396	NPC128265
Remote Similarity	0.6396	NPC254240
Remote Similarity	0.6396	NPC199851
Remote Similarity	0.6396	NPC312870
Remote Similarity	0.6392	NPC34717
Remote Similarity	0.6392	NPC474121
Remote Similarity	0.6369	NPC225319
Remote Similarity	0.6359	NPC96901
Remote Similarity	0.6359	NPC476425
Remote Similarity	0.6359	NPC307640
Remote Similarity	0.6354	NPC473008
Remote Similarity	0.635	NPC87714
Remote Similarity	0.6344	NPC260075
Remote Similarity	0.6343	NPC314223
Remote Similarity	0.6337	NPC260194
Remote Similarity	0.633	NPC475962
Remote Similarity	0.6327	NPC90967
Remote Similarity	0.6325	NPC474473
Remote Similarity	0.6321	NPC203628
Remote Similarity	0.6321	NPC22476
Remote Similarity	0.6319	NPC472115
Remote Similarity	0.6319	NPC472114
Remote Similarity	0.6319	NPC182131
Remote Similarity	0.6316	NPC49184
Remote Similarity	0.6316	NPC472209
Remote Similarity	0.6302	NPC196251
Remote Similarity	0.6302	NPC111602
Remote Similarity	0.6302	NPC102338
Remote Similarity	0.6302	NPC63199
Remote Similarity	0.6278	NPC27904
Remote Similarity	0.6278	NPC472102
Remote Similarity	0.6278	NPC309531
Remote Similarity	0.627	NPC285622
Remote Similarity	0.6269	NPC5630
Remote Similarity	0.6264	NPC94602
Remote Similarity	0.6257	NPC113946
Remote Similarity	0.625	NPC158854
Remote Similarity	0.625	NPC475763
Remote Similarity	0.625	NPC1464
Remote Similarity	0.6243	NPC477556
Remote Similarity	0.6243	NPC476428
Remote Similarity	0.6243	NPC472117
Remote Similarity	0.6243	NPC253667
Remote Similarity	0.6243	NPC35510
Remote Similarity	0.6238	NPC477161
Remote Similarity	0.6235	NPC474926
Remote Similarity	0.623	NPC52262
Remote Similarity	0.623	NPC278887
Remote Similarity	0.6228	NPC253476
Remote Similarity	0.6224	NPC198205
Remote Similarity	0.6224	NPC230313
Remote Similarity	0.6224	NPC21483
Remote Similarity	0.6215	NPC122106
Remote Similarity	0.6213	NPC287358
Remote Similarity	0.6212	NPC311054
Remote Similarity	0.6212	NPC112752
Remote Similarity	0.6211	NPC477159
Remote Similarity	0.6207	NPC478039
Remote Similarity	0.6205	NPC55493
Remote Similarity	0.6203	NPC471743
Remote Similarity	0.62	NPC469732
Remote Similarity	0.62	NPC232600
Remote Similarity	0.6199	NPC43477
Remote Similarity	0.6196	NPC470971
Remote Similarity	0.6193	NPC303214
Remote Similarity	0.6193	NPC318086
Remote Similarity	0.6188	NPC103292
Remote Similarity	0.6183	NPC177261
Remote Similarity	0.6183	NPC191310
Remote Similarity	0.6183	NPC251212
Remote Similarity	0.6183	NPC214626
Remote Similarity	0.6183	NPC139085
Remote Similarity	0.6175	NPC472106
Remote Similarity	0.6172	NPC473837
Remote Similarity	0.617	NPC28848
Remote Similarity	0.617	NPC14325
Remote Similarity	0.617	NPC14849
Remote Similarity	0.6162	NPC198390
Remote Similarity	0.6158	NPC288305
Remote Similarity	0.6158	NPC246140
Remote Similarity	0.6158	NPC195787
Remote Similarity	0.6154	NPC472120
Remote Similarity	0.6154	NPC472164
Remote Similarity	0.6154	NPC472101
Remote Similarity	0.6149	NPC472242
Remote Similarity	0.6149	NPC39818
Remote Similarity	0.6149	NPC26285
Remote Similarity	0.6146	NPC473007
Remote Similarity	0.6145	NPC114808
Remote Similarity	0.6145	NPC231382
Remote Similarity	0.6138	NPC147298
Remote Similarity	0.6138	NPC131450
Remote Similarity	0.6138	NPC182057
Remote Similarity	0.6135	NPC470343
Remote Similarity	0.6135	NPC472244
Remote Similarity	0.6133	NPC469461
Remote Similarity	0.6131	NPC218733
Remote Similarity	0.6131	NPC100863
Remote Similarity	0.6131	NPC265642
Remote Similarity	0.6131	NPC132874
Remote Similarity	0.6131	NPC138615
Remote Similarity	0.6129	NPC292265
Remote Similarity	0.6127	NPC469537
Remote Similarity	0.6125	NPC161956
Remote Similarity	0.6125	NPC112373
Remote Similarity	0.6125	NPC258531
Remote Similarity	0.6125	NPC279385
Remote Similarity	0.6125	NPC179605
Remote Similarity	0.6122	NPC472113
Remote Similarity	0.6121	NPC101372
Remote Similarity	0.6119	NPC136573
Remote Similarity	0.6119	NPC176371
Remote Similarity	0.6118	NPC281104
Remote Similarity	0.6117	NPC476441
Remote Similarity	0.6114	NPC291759
Remote Similarity	0.6114	NPC223590

Drug Structure

NPD7114 OpenBabel08211711362D 39 41 0 0 1 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -3.3660 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 7.7942 -1.5000 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 1.7321 0.0000 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 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 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 5.1962 -3.0000 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 0.8660 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 2.5981 -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 -0.8660 -1.5000 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 1.7321 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 28 1 0 0 0 0 17 31 1 0 0 0 0 18 28 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 26 33 2 0 0 0 0 26 37 1 0 0 0 0 27 34 2 0 0 0 0 27 38 1 0 0 0 0 29 39 1 0 0 0 0 32 35 2 0 0 0 0 32 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012553
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65936
ChEBI
CAS Number

Drug Properties

Molecular Weight	526.28
ALogP	2.4849
MLogP	3.44
XLogP	5.071
HDA	7
HBD	1
Rotatable Bonds	18
TPSA	114.25
RO5 Violation	2