NPASS drugs

Drug Information

Drug ID:	NPD1125
Drug Name:	NNZ-2566 (oral, neurodegeneration/injury), Neuren
Molecular Formula:	C13H21N3O6
Canonical SMILES:	NCC(=O)N1CCC[C@@]1(C)C(=N[C@H](C(=O)O)CCC(=O)O)O
Standard InCHI:	InChI=1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13-/m0/s1
Standard InCHIKey:	BUSXWGRAOZQTEY-SDBXPKJASA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1125

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	73
0.1-0.2	12129
0.2-0.3	15058
0.3-0.4	2559
0.4-0.5	783
0.5-0.6	186
0.6-0.7	72
0.7-0.8	28
0.8-0.85	2
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	0.8354	NPC59867
Intermediate Similarity	0.8101	NPC327272
Intermediate Similarity	0.7952	NPC475542
Intermediate Similarity	0.775	NPC161774
Intermediate Similarity	0.775	NPC256312
Intermediate Similarity	0.775	NPC266888
Intermediate Similarity	0.7711	NPC312315
Intermediate Similarity	0.7692	NPC322274
Intermediate Similarity	0.7647	NPC84128
Intermediate Similarity	0.7647	NPC53858
Intermediate Similarity	0.7532	NPC287693
Intermediate Similarity	0.7531	NPC209156
Intermediate Similarity	0.75	NPC214532
Intermediate Similarity	0.75	NPC76297
Intermediate Similarity	0.75	NPC196007
Intermediate Similarity	0.7317	NPC320221
Intermediate Similarity	0.7174	NPC475801
Intermediate Similarity	0.7174	NPC474593
Intermediate Similarity	0.7126	NPC470783
Intermediate Similarity	0.7097	NPC474576
Intermediate Similarity	0.7093	NPC31756
Intermediate Similarity	0.7089	NPC128005
Intermediate Similarity	0.7089	NPC84182
Intermediate Similarity	0.7021	NPC62263
Intermediate Similarity	0.7021	NPC173763
Intermediate Similarity	0.7021	NPC471098
Intermediate Similarity	0.7011	NPC476137
Intermediate Similarity	0.7011	NPC476156
Intermediate Similarity	0.7011	NPC476117
Intermediate Similarity	0.7011	NPC476243
Remote Similarity	0.6979	NPC117829
Remote Similarity	0.6932	NPC476302
Remote Similarity	0.6915	NPC477538
Remote Similarity	0.6883	NPC143722
Remote Similarity	0.6768	NPC475440
Remote Similarity	0.6765	NPC128303
Remote Similarity	0.6739	NPC477539
Remote Similarity	0.6709	NPC243964
Remote Similarity	0.6702	NPC275715
Remote Similarity	0.6699	NPC241394
Remote Similarity	0.6566	NPC473597
Remote Similarity	0.6559	NPC90476
Remote Similarity	0.6559	NPC69374
Remote Similarity	0.6538	NPC327748
Remote Similarity	0.6538	NPC321468
Remote Similarity	0.6538	NPC321536
Remote Similarity	0.6522	NPC472351
Remote Similarity	0.6512	NPC126186
Remote Similarity	0.6494	NPC317147
Remote Similarity	0.6471	NPC470781
Remote Similarity	0.6456	NPC329564
Remote Similarity	0.6456	NPC327170
Remote Similarity	0.6447	NPC322573
Remote Similarity	0.6375	NPC314510
Remote Similarity	0.6374	NPC23984
Remote Similarity	0.6364	NPC38463
Remote Similarity	0.6364	NPC325985
Remote Similarity	0.6364	NPC470782
Remote Similarity	0.6329	NPC316826
Remote Similarity	0.6329	NPC317143
Remote Similarity	0.6296	NPC327252
Remote Similarity	0.6286	NPC323720
Remote Similarity	0.6282	NPC318260
Remote Similarity	0.6275	NPC220234
Remote Similarity	0.6275	NPC475758
Remote Similarity	0.6263	NPC301010
Remote Similarity	0.625	NPC475149
Remote Similarity	0.625	NPC471097
Remote Similarity	0.6238	NPC134504
Remote Similarity	0.6238	NPC47076
Remote Similarity	0.6226	NPC475637
Remote Similarity	0.622	NPC57420
Remote Similarity	0.6214	NPC13175
Remote Similarity	0.6214	NPC475791
Remote Similarity	0.6203	NPC11433
Remote Similarity	0.6203	NPC245346
Remote Similarity	0.6203	NPC302003
Remote Similarity	0.62	NPC280066
Remote Similarity	0.6184	NPC189178
Remote Similarity	0.6184	NPC263065
Remote Similarity	0.6145	NPC325597
Remote Similarity	0.6145	NPC174304
Remote Similarity	0.6139	NPC40663
Remote Similarity	0.6129	NPC184473
Remote Similarity	0.6126	NPC471202
Remote Similarity	0.6126	NPC63191
Remote Similarity	0.6125	NPC254541
Remote Similarity	0.6098	NPC105297
Remote Similarity	0.6095	NPC301148
Remote Similarity	0.6095	NPC124554
Remote Similarity	0.6095	NPC5864
Remote Similarity	0.6076	NPC278209
Remote Similarity	0.6071	NPC325534
Remote Similarity	0.6064	NPC235078
Remote Similarity	0.6047	NPC15864
Remote Similarity	0.6038	NPC198344
Remote Similarity	0.6024	NPC289691
Remote Similarity	0.6023	NPC315897
Remote Similarity	0.602	NPC322966
Remote Similarity	0.6	NPC469899
Remote Similarity	0.6	NPC189301
Remote Similarity	0.6	NPC176164
Remote Similarity	0.5981	NPC124549
Remote Similarity	0.5974	NPC8488
Remote Similarity	0.5974	NPC274499
Remote Similarity	0.5974	NPC197087
Remote Similarity	0.5974	NPC190184
Remote Similarity	0.5974	NPC333075
Remote Similarity	0.5957	NPC6902
Remote Similarity	0.5952	NPC128559
Remote Similarity	0.593	NPC250953
Remote Similarity	0.593	NPC306696
Remote Similarity	0.593	NPC319046
Remote Similarity	0.5926	NPC320598
Remote Similarity	0.5921	NPC273330
Remote Similarity	0.5921	NPC137958
Remote Similarity	0.5909	NPC328457
Remote Similarity	0.59	NPC476019
Remote Similarity	0.5897	NPC321118
Remote Similarity	0.5897	NPC316889
Remote Similarity	0.5862	NPC126779
Remote Similarity	0.5862	NPC133183
Remote Similarity	0.5854	NPC177191
Remote Similarity	0.5844	NPC322946
Remote Similarity	0.5823	NPC2801
Remote Similarity	0.5818	NPC171734
Remote Similarity	0.5818	NPC67009
Remote Similarity	0.5814	NPC222327
Remote Similarity	0.5814	NPC188231
Remote Similarity	0.5804	NPC476875
Remote Similarity	0.5789	NPC284456
Remote Similarity	0.5765	NPC160661
Remote Similarity	0.5765	NPC262615
Remote Similarity	0.5758	NPC473495
Remote Similarity	0.5741	NPC476877
Remote Similarity	0.5726	NPC477237
Remote Similarity	0.5699	NPC37681
Remote Similarity	0.5698	NPC470108
Remote Similarity	0.5676	NPC207820
Remote Similarity	0.5667	NPC29326
Remote Similarity	0.5648	NPC471258
Remote Similarity	0.5641	NPC29950
Remote Similarity	0.5641	NPC19576
Remote Similarity	0.5636	NPC476876
Remote Similarity	0.5632	NPC135539
Remote Similarity	0.5632	NPC196359
Remote Similarity	0.5632	NPC78312
Remote Similarity	0.5632	NPC470109
Remote Similarity	0.5632	NPC221764
Remote Similarity	0.563	NPC477238
Remote Similarity	0.5625	NPC246005
Remote Similarity	0.5619	NPC144780
Remote Similarity	0.5606	NPC77905
Remote Similarity	0.5604	NPC263281
Remote Similarity	0.5603	NPC296043
Remote Similarity	0.56	NPC304454

Drug Structure

NPD1125 OpenBabel08201723592D 27 27 0 0 1 0 0 0 0 0999 V2000 1.7889 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -5.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -5.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -4.3646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5290 -0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -6.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 -4.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 -3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7901 0.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -3.5215 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 -0.1629 -1.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -7.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 -6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 -3.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -5.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -4.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 0.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -7.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -5.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 -4.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 3 1 1 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 3 0 0 0 12 22 1 0 0 0 0 13 1 1 6 0 0 0 13 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009096
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	315.14
ALogP	-2.4242
MLogP	1.9
XLogP	-3.964
HDA	9
HBD	4
Rotatable Bonds	13
TPSA	153.52
RO5 Violation	0