NPASS drugs

Drug Information

Drug ID:	NPD8128
Drug Name:	NTE-122
Molecular Formula:	C38H58N6O2
Canonical SMILES:	CN(c1ccc(cc1)NC(=O)N(C1CCCCC1)C[C@@H]1CC[C@H](CC1)CN(C(=O)Nc1ccc(cc1)N(C)C)C1CCCCC1)C
Standard InCHI:	InChI=1S/C38H58N6O2/c1-41(2)33-23-19-31(20-24-33)39-37(45)43(35-11-7-5-8-12-35)27-29-15-17-30(18-16-29)28-44(36-13-9-6-10-14-36)38(46)40-32-21-25-34(26-22-32)42(3)4/h19-26,29-30,35-36H,5-18,27-28H2,1-4H3,(H,39,45)(H,40,46)/t29-,30-
Standard InCHIKey:	SIHFCVXQGXGQQO-WXUXXXNLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8128

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	293
0.1-0.2	2486
0.2-0.3	13185
0.3-0.4	10358
0.4-0.5	3484
0.5-0.6	980
0.6-0.7	99
0.7-0.8	5
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	0.7407	NPC252794
Intermediate Similarity	0.7295	NPC291610
Intermediate Similarity	0.723	NPC109787
Intermediate Similarity	0.7013	NPC222029
Intermediate Similarity	0.7	NPC242269
Remote Similarity	0.6992	NPC313449
Remote Similarity	0.6978	NPC145754
Remote Similarity	0.6968	NPC276085
Remote Similarity	0.6912	NPC475915
Remote Similarity	0.6908	NPC66936
Remote Similarity	0.6693	NPC474430
Remote Similarity	0.6645	NPC117032
Remote Similarity	0.6622	NPC469560
Remote Similarity	0.6615	NPC434
Remote Similarity	0.6615	NPC79618
Remote Similarity	0.661	NPC229477
Remote Similarity	0.6599	NPC471123
Remote Similarity	0.6544	NPC125416
Remote Similarity	0.6516	NPC473329
Remote Similarity	0.6474	NPC206592
Remote Similarity	0.6467	NPC130251
Remote Similarity	0.6441	NPC134825
Remote Similarity	0.6439	NPC302790
Remote Similarity	0.6438	NPC476689
Remote Similarity	0.6438	NPC476687
Remote Similarity	0.6438	NPC476685
Remote Similarity	0.6433	NPC307396
Remote Similarity	0.6424	NPC22082
Remote Similarity	0.6424	NPC186284
Remote Similarity	0.6424	NPC301760
Remote Similarity	0.6414	NPC9856
Remote Similarity	0.6402	NPC63047
Remote Similarity	0.6402	NPC475248
Remote Similarity	0.6398	NPC68650
Remote Similarity	0.6377	NPC192209
Remote Similarity	0.6376	NPC267508
Remote Similarity	0.6375	NPC104345
Remote Similarity	0.6358	NPC469741
Remote Similarity	0.6351	NPC162417
Remote Similarity	0.6351	NPC316104
Remote Similarity	0.635	NPC288232
Remote Similarity	0.6343	NPC276430
Remote Similarity	0.6327	NPC53044
Remote Similarity	0.6324	NPC314141
Remote Similarity	0.6324	NPC296163
Remote Similarity	0.6324	NPC187036
Remote Similarity	0.6316	NPC256288
Remote Similarity	0.6287	NPC473743
Remote Similarity	0.6286	NPC226143
Remote Similarity	0.6282	NPC212799
Remote Similarity	0.6279	NPC2933
Remote Similarity	0.6276	NPC469949
Remote Similarity	0.6264	NPC229484
Remote Similarity	0.6259	NPC126458
Remote Similarity	0.625	NPC475097
Remote Similarity	0.6243	NPC259626
Remote Similarity	0.6241	NPC316582
Remote Similarity	0.6229	NPC292675
Remote Similarity	0.6218	NPC469735
Remote Similarity	0.6214	NPC228515
Remote Similarity	0.6212	NPC474695
Remote Similarity	0.6207	NPC473615
Remote Similarity	0.6202	NPC75496
Remote Similarity	0.6197	NPC103292
Remote Similarity	0.6197	NPC257490
Remote Similarity	0.6194	NPC311330
Remote Similarity	0.6187	NPC313673
Remote Similarity	0.6181	NPC192533
Remote Similarity	0.6178	NPC254798
Remote Similarity	0.6178	NPC469740
Remote Similarity	0.6159	NPC246904
Remote Similarity	0.6154	NPC326792
Remote Similarity	0.6142	NPC329430
Remote Similarity	0.6129	NPC469537
Remote Similarity	0.6127	NPC258531
Remote Similarity	0.6127	NPC279385
Remote Similarity	0.6127	NPC179605
Remote Similarity	0.6127	NPC161956
Remote Similarity	0.6127	NPC112373
Remote Similarity	0.6119	NPC20322
Remote Similarity	0.6116	NPC169016
Remote Similarity	0.6115	NPC264589
Remote Similarity	0.6105	NPC286994
Remote Similarity	0.6104	NPC471164
Remote Similarity	0.6101	NPC318086
Remote Similarity	0.6099	NPC264580
Remote Similarity	0.6095	NPC285622
Remote Similarity	0.609	NPC313362
Remote Similarity	0.608	NPC191444
Remote Similarity	0.6061	NPC99632
Remote Similarity	0.6061	NPC282339
Remote Similarity	0.6056	NPC177684
Remote Similarity	0.6056	NPC291962
Remote Similarity	0.6054	NPC476950
Remote Similarity	0.6053	NPC325599
Remote Similarity	0.6042	NPC268534
Remote Similarity	0.6032	NPC470926
Remote Similarity	0.6027	NPC79698
Remote Similarity	0.6014	NPC209389
Remote Similarity	0.6011	NPC128582
Remote Similarity	0.6	NPC176858
Remote Similarity	0.6	NPC2823
Remote Similarity	0.6	NPC473573
Remote Similarity	0.6	NPC317642
Remote Similarity	0.5988	NPC475420
Remote Similarity	0.5988	NPC14849
Remote Similarity	0.5987	NPC300299
Remote Similarity	0.5986	NPC322433
Remote Similarity	0.5986	NPC250476
Remote Similarity	0.5985	NPC239854
Remote Similarity	0.5973	NPC472245
Remote Similarity	0.5973	NPC473417
Remote Similarity	0.5972	NPC314192
Remote Similarity	0.597	NPC473418
Remote Similarity	0.5946	NPC478079
Remote Similarity	0.5939	NPC475990
Remote Similarity	0.5939	NPC221786
Remote Similarity	0.5939	NPC474880
Remote Similarity	0.5933	NPC231382
Remote Similarity	0.5917	NPC473484
Remote Similarity	0.5912	NPC470440
Remote Similarity	0.5909	NPC474582
Remote Similarity	0.5909	NPC287358
Remote Similarity	0.5906	NPC473880
Remote Similarity	0.5906	NPC328590
Remote Similarity	0.5904	NPC309531
Remote Similarity	0.5904	NPC225319
Remote Similarity	0.5904	NPC472102
Remote Similarity	0.5904	NPC229173
Remote Similarity	0.5897	NPC301874
Remote Similarity	0.5896	NPC275467
Remote Similarity	0.5896	NPC328877
Remote Similarity	0.5891	NPC108339
Remote Similarity	0.589	NPC295021
Remote Similarity	0.5872	NPC248862
Remote Similarity	0.5872	NPC328611
Remote Similarity	0.5871	NPC83214
Remote Similarity	0.5864	NPC243756
Remote Similarity	0.5864	NPC475763
Remote Similarity	0.5864	NPC154602
Remote Similarity	0.5864	NPC33421
Remote Similarity	0.5862	NPC131450
Remote Similarity	0.5862	NPC147298
Remote Similarity	0.5862	NPC182057
Remote Similarity	0.5862	NPC71684
Remote Similarity	0.5859	NPC108800
Remote Similarity	0.5858	NPC214960
Remote Similarity	0.5858	NPC279527
Remote Similarity	0.5857	NPC57051
Remote Similarity	0.5854	NPC476219
Remote Similarity	0.5848	NPC201634
Remote Similarity	0.5848	NPC355
Remote Similarity	0.5846	NPC471319
Remote Similarity	0.5846	NPC471320
Remote Similarity	0.5843	NPC17273
Remote Similarity	0.5843	NPC141612
Remote Similarity	0.5843	NPC135601
Remote Similarity	0.5843	NPC471122
Remote Similarity	0.584	NPC262295
Remote Similarity	0.5839	NPC164802
Remote Similarity	0.5828	NPC285381
Remote Similarity	0.5828	NPC122106
Remote Similarity	0.5823	NPC63157
Remote Similarity	0.5823	NPC473868
Remote Similarity	0.5822	NPC39818
Remote Similarity	0.5818	NPC84317
Remote Similarity	0.5817	NPC313352
Remote Similarity	0.5811	NPC472244
Remote Similarity	0.5811	NPC470343
Remote Similarity	0.5809	NPC473498
Remote Similarity	0.5804	NPC31651
Remote Similarity	0.58	NPC150863
Remote Similarity	0.5799	NPC471124
Remote Similarity	0.5794	NPC30445
Remote Similarity	0.5794	NPC111233
Remote Similarity	0.5789	NPC473962
Remote Similarity	0.5789	NPC474897
Remote Similarity	0.5786	NPC136002
Remote Similarity	0.5783	NPC167635
Remote Similarity	0.5782	NPC254698
Remote Similarity	0.5774	NPC176983
Remote Similarity	0.5774	NPC191863
Remote Similarity	0.5774	NPC289776
Remote Similarity	0.5774	NPC133470
Remote Similarity	0.5772	NPC119677
Remote Similarity	0.5764	NPC470546
Remote Similarity	0.5764	NPC220698
Remote Similarity	0.5762	NPC280807
Remote Similarity	0.5762	NPC314431
Remote Similarity	0.5759	NPC471950
Remote Similarity	0.5759	NPC471945
Remote Similarity	0.5759	NPC238499
Remote Similarity	0.5759	NPC59084
Remote Similarity	0.5758	NPC476297
Remote Similarity	0.5756	NPC469671
Remote Similarity	0.5756	NPC126676
Remote Similarity	0.5753	NPC106118
Remote Similarity	0.575	NPC12857
Remote Similarity	0.5749	NPC193410
Remote Similarity	0.5749	NPC154478

Drug Structure

NPD8128 OpenBabel08211713002D 48 52 0 0 1 0 0 0 0 0999 V2000 -11.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 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 -6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 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 -3.4641 3.0000 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 3.0000 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 -9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 2.5000 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 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 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 -7.7942 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 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 -10.3923 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 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 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 -8.6603 4.0000 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 -9.5263 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 4 42 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 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 35 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 2 0 0 0 0 20 24 2 0 0 0 0 20 31 1 0 0 0 0 21 25 1 0 0 0 0 21 32 2 0 0 0 0 22 26 2 0 0 0 0 22 32 1 0 0 0 0 23 33 2 0 0 0 0 24 33 1 0 0 0 0 25 34 2 0 0 0 0 26 34 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 27 1 6 0 0 0 30 28 1 1 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 39 1 0 0 0 0 37 43 1 0 0 0 0 37 45 2 0 0 0 0 38 40 1 0 0 0 0 38 44 1 0 0 0 0 38 46 2 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011983
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	630.46
ALogP	-3.3672
MLogP	4.76
XLogP	7.978
HDA	8
HBD	2
Rotatable Bonds	18
TPSA	71.16
RO5 Violation	2