NPASS drugs

Drug Information

Drug ID:	NPD3723
Drug Name:
Molecular Formula:	C19H35N3O5
Canonical SMILES:	CCCCC[C@@H](C(=N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)O)CC(=NO)O
Standard InCHI:	InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
Standard InCHIKey:	XJLATMLVMSFZBN-VYDXJSESSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3723

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	60
0.1-0.2	2544
0.2-0.3	15884
0.3-0.4	10521
0.4-0.5	1414
0.5-0.6	357
0.6-0.7	69
0.7-0.8	34
0.8-0.85	7
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	0.8095	NPC476156
Intermediate Similarity	0.8095	NPC476137
Intermediate Similarity	0.8095	NPC476117
Intermediate Similarity	0.8095	NPC476243
Intermediate Similarity	0.8065	NPC134504
Intermediate Similarity	0.8065	NPC47076
Intermediate Similarity	0.8	NPC476302
Intermediate Similarity	0.7976	NPC31756
Intermediate Similarity	0.7791	NPC470783
Intermediate Similarity	0.7765	NPC312315
Intermediate Similarity	0.759	NPC266888
Intermediate Similarity	0.759	NPC256312
Intermediate Similarity	0.759	NPC161774
Intermediate Similarity	0.759	NPC209156
Intermediate Similarity	0.7576	NPC476877
Intermediate Similarity	0.7561	NPC196007
Intermediate Similarity	0.7561	NPC214532
Intermediate Similarity	0.7561	NPC76297
Intermediate Similarity	0.7556	NPC477539
Intermediate Similarity	0.7526	NPC220234
Intermediate Similarity	0.7426	NPC476876
Intermediate Similarity	0.7312	NPC275715
Intermediate Similarity	0.7263	NPC62263
Intermediate Similarity	0.7263	NPC471098
Intermediate Similarity	0.7263	NPC173763
Intermediate Similarity	0.7255	NPC241394
Intermediate Similarity	0.7234	NPC475801
Intermediate Similarity	0.7234	NPC474593
Intermediate Similarity	0.7176	NPC126186
Intermediate Similarity	0.7158	NPC474576
Intermediate Similarity	0.7157	NPC128303
Intermediate Similarity	0.7143	NPC472351
Intermediate Similarity	0.713	NPC296043
Intermediate Similarity	0.7129	NPC124554
Intermediate Similarity	0.7129	NPC5864
Intermediate Similarity	0.7129	NPC301148
Intermediate Similarity	0.7128	NPC322966
Intermediate Similarity	0.7115	NPC207820
Intermediate Similarity	0.7075	NPC476875
Intermediate Similarity	0.7064	NPC329216
Intermediate Similarity	0.7011	NPC470782
Remote Similarity	0.699	NPC124549
Remote Similarity	0.6979	NPC477538
Remote Similarity	0.697	NPC473597
Remote Similarity	0.6952	NPC67009
Remote Similarity	0.6951	NPC128005
Remote Similarity	0.6951	NPC84182
Remote Similarity	0.6941	NPC470781
Remote Similarity	0.6907	NPC315237
Remote Similarity	0.6893	NPC198344
Remote Similarity	0.6827	NPC323720
Remote Similarity	0.6814	NPC160688
Remote Similarity	0.6813	NPC475542
Remote Similarity	0.6813	NPC23984
Remote Similarity	0.6792	NPC171734
Remote Similarity	0.6739	NPC53858
Remote Similarity	0.6739	NPC84128
Remote Similarity	0.6726	NPC470652
Remote Similarity	0.6696	NPC50520
Remote Similarity	0.6667	NPC315188
Remote Similarity	0.6667	NPC475440
Remote Similarity	0.6636	NPC63191
Remote Similarity	0.6636	NPC471202
Remote Similarity	0.6633	NPC476019
Remote Similarity	0.6585	NPC243964
Remote Similarity	0.6559	NPC184473
Remote Similarity	0.6556	NPC59867
Remote Similarity	0.6517	NPC327272
Remote Similarity	0.6505	NPC475758
Remote Similarity	0.6496	NPC470653
Remote Similarity	0.6496	NPC470654
Remote Similarity	0.6496	NPC470650
Remote Similarity	0.6476	NPC471097
Remote Similarity	0.6476	NPC475149
Remote Similarity	0.6449	NPC475637
Remote Similarity	0.6442	NPC475791
Remote Similarity	0.6442	NPC13175
Remote Similarity	0.6404	NPC43219
Remote Similarity	0.6395	NPC470110
Remote Similarity	0.6333	NPC86064
Remote Similarity	0.6333	NPC470655
Remote Similarity	0.6333	NPC470651
Remote Similarity	0.6327	NPC324506
Remote Similarity	0.6316	NPC235078
Remote Similarity	0.6311	NPC313821
Remote Similarity	0.6303	NPC6975
Remote Similarity	0.6279	NPC470109
Remote Similarity	0.6271	NPC202521
Remote Similarity	0.6235	NPC128559
Remote Similarity	0.6211	NPC6902
Remote Similarity	0.6207	NPC306696
Remote Similarity	0.6207	NPC195165
Remote Similarity	0.619	NPC105297
Remote Similarity	0.6186	NPC476990
Remote Similarity	0.618	NPC477200
Remote Similarity	0.6163	NPC470108
Remote Similarity	0.6162	NPC473495
Remote Similarity	0.6117	NPC280066
Remote Similarity	0.6083	NPC252878
Remote Similarity	0.6068	NPC477237
Remote Similarity	0.6068	NPC469899
Remote Similarity	0.6067	NPC478256
Remote Similarity	0.6061	NPC322672
Remote Similarity	0.6058	NPC117829
Remote Similarity	0.6042	NPC284456
Remote Similarity	0.6033	NPC46427
Remote Similarity	0.6023	NPC250953
Remote Similarity	0.6019	NPC301010
Remote Similarity	0.6019	NPC314387
Remote Similarity	0.6	NPC473525
Remote Similarity	0.5979	NPC477730
Remote Similarity	0.5966	NPC477238
Remote Similarity	0.596	NPC319913
Remote Similarity	0.5957	NPC316242
Remote Similarity	0.5955	NPC322274
Remote Similarity	0.5952	NPC263207
Remote Similarity	0.5952	NPC130309
Remote Similarity	0.5948	NPC271115
Remote Similarity	0.5943	NPC292819
Remote Similarity	0.5941	NPC155230
Remote Similarity	0.5929	NPC251122
Remote Similarity	0.5926	NPC188785
Remote Similarity	0.5913	NPC309731
Remote Similarity	0.5909	NPC205176
Remote Similarity	0.5897	NPC28542
Remote Similarity	0.5895	NPC478017
Remote Similarity	0.5895	NPC315535
Remote Similarity	0.5895	NPC315131
Remote Similarity	0.5888	NPC475188
Remote Similarity	0.5882	NPC314510
Remote Similarity	0.5882	NPC477729
Remote Similarity	0.5876	NPC246005
Remote Similarity	0.5859	NPC227051
Remote Similarity	0.5859	NPC287401
Remote Similarity	0.5859	NPC277918
Remote Similarity	0.5843	NPC254617
Remote Similarity	0.5843	NPC266242
Remote Similarity	0.5843	NPC74555
Remote Similarity	0.5843	NPC306763
Remote Similarity	0.5842	NPC52533
Remote Similarity	0.5842	NPC168017
Remote Similarity	0.5833	NPC292299
Remote Similarity	0.5833	NPC34838
Remote Similarity	0.5816	NPC473810
Remote Similarity	0.5795	NPC287693
Remote Similarity	0.5789	NPC477145
Remote Similarity	0.5789	NPC473741
Remote Similarity	0.5785	NPC273185
Remote Similarity	0.5785	NPC200964
Remote Similarity	0.5778	NPC475715
Remote Similarity	0.5778	NPC473419
Remote Similarity	0.5778	NPC475127
Remote Similarity	0.5772	NPC309525
Remote Similarity	0.5758	NPC155670
Remote Similarity	0.5758	NPC95478
Remote Similarity	0.5758	NPC145748
Remote Similarity	0.5755	NPC469739
Remote Similarity	0.5752	NPC296143
Remote Similarity	0.5747	NPC57420
Remote Similarity	0.5743	NPC477728
Remote Similarity	0.573	NPC59221
Remote Similarity	0.573	NPC141156
Remote Similarity	0.573	NPC184150
Remote Similarity	0.5728	NPC178632
Remote Similarity	0.5726	NPC103391
Remote Similarity	0.5726	NPC472536
Remote Similarity	0.5714	NPC115800
Remote Similarity	0.5714	NPC163538
Remote Similarity	0.5714	NPC472578
Remote Similarity	0.5699	NPC320221
Remote Similarity	0.5698	NPC112398
Remote Similarity	0.5691	NPC477518
Remote Similarity	0.5682	NPC262615
Remote Similarity	0.5673	NPC47230
Remote Similarity	0.5673	NPC17143
Remote Similarity	0.567	NPC216090
Remote Similarity	0.5667	NPC474469
Remote Similarity	0.5632	NPC145627
Remote Similarity	0.563	NPC476978
Remote Similarity	0.5625	NPC300315
Remote Similarity	0.5625	NPC191774
Remote Similarity	0.5619	NPC270005
Remote Similarity	0.5619	NPC208537
Remote Similarity	0.5618	NPC12514
Remote Similarity	0.5618	NPC294883
Remote Similarity	0.5615	NPC477400
Remote Similarity	0.5612	NPC314466
Remote Similarity	0.561	NPC270041
Remote Similarity	0.5606	NPC471264
Remote Similarity	0.5606	NPC471265
Remote Similarity	0.5604	NPC475808
Remote Similarity	0.5604	NPC473985
Remote Similarity	0.5604	NPC28348
Remote Similarity	0.5604	NPC474299
Remote Similarity	0.5604	NPC474298
Remote Similarity	0.5604	NPC472579
Remote Similarity	0.56	NPC124359

Drug Structure

NPD3723 OpenBabel08211703112D 31 31 0 0 1 0 0 0 0 0999 V2000 -2.9417 5.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 6.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 5.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 4.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 4.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 3.6036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8136 3.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 3.6547 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 1.6750 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 4.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 3.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 4.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 5.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 4.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 4.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 15 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 23 1 0 0 0 0 14 8 1 6 0 0 0 14 18 1 0 0 0 0 15 12 1 6 0 0 0 15 22 1 0 0 0 0 16 21 2 3 0 0 0 16 24 1 0 0 0 0 17 13 1 6 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 3 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 26 2 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000154
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	443600
ChEBI
CAS Number

Drug Properties

Molecular Weight	385.26
ALogP	-2.229
MLogP	2.67
XLogP	2.401
HDA	6
HBD	4
Rotatable Bonds	19
TPSA	125.95
RO5 Violation	1