NPASS drugs

Drug Information

Drug ID:	NPD3160
Drug Name:	LK-410
Molecular Formula:	C18H29N3O8
Canonical SMILES:	OC(=N[C@H](C(=N[C@@H](C(=O)O)CCC(=O)O)O)C)CO[C@@H]1CCCC[C@H]1N=C(O)C
Standard InCHI:	InChI=1S/C18H29N3O8/c1-10(17(26)21-13(18(27)28)7-8-16(24)25)19-15(23)9-29-14-6-4-3-5-12(14)20-11(2)22/h10,12-14H,3-9H2,1-2H3,(H,19,23)(H,20,22)(H,21,26)(H,24,25)(H,27,28)/t10-,12+,13+,14+/m0/s1
Standard InCHIKey:	DMEDSRFSRBDYQJ-IGHBBLSQSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3160

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	55
0.1-0.2	2171
0.2-0.3	17003
0.3-0.4	9577
0.4-0.5	1699
0.5-0.6	313
0.6-0.7	57
0.7-0.8	15
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	0.7342	NPC141325
Intermediate Similarity	0.7308	NPC476291
Intermediate Similarity	0.7308	NPC476285
Intermediate Similarity	0.725	NPC138435
Intermediate Similarity	0.7209	NPC145748
Intermediate Similarity	0.7209	NPC95478
Intermediate Similarity	0.7209	NPC155670
Intermediate Similarity	0.7179	NPC193280
Intermediate Similarity	0.7179	NPC314273
Intermediate Similarity	0.7126	NPC227051
Intermediate Similarity	0.7089	NPC478256
Intermediate Similarity	0.7073	NPC476130
Intermediate Similarity	0.7073	NPC476324
Intermediate Similarity	0.7067	NPC327252
Intermediate Similarity	0.7037	NPC476248
Remote Similarity	0.6988	NPC472594
Remote Similarity	0.6962	NPC474299
Remote Similarity	0.6962	NPC474298
Remote Similarity	0.6962	NPC473985
Remote Similarity	0.6962	NPC28348
Remote Similarity	0.6962	NPC475808
Remote Similarity	0.6957	NPC208537
Remote Similarity	0.6957	NPC270005
Remote Similarity	0.68	NPC143722
Remote Similarity	0.6761	NPC263065
Remote Similarity	0.6761	NPC189178
Remote Similarity	0.6747	NPC472595
Remote Similarity	0.6739	NPC477729
Remote Similarity	0.663	NPC292345
Remote Similarity	0.6628	NPC473984
Remote Similarity	0.6627	NPC43219
Remote Similarity	0.6575	NPC322573
Remote Similarity	0.6548	NPC86064
Remote Similarity	0.6538	NPC145658
Remote Similarity	0.6512	NPC316242
Remote Similarity	0.6506	NPC477641
Remote Similarity	0.6506	NPC477643
Remote Similarity	0.6506	NPC474403
Remote Similarity	0.6506	NPC320865
Remote Similarity	0.6494	NPC477644
Remote Similarity	0.6477	NPC314466
Remote Similarity	0.6463	NPC477642
Remote Similarity	0.6447	NPC321536
Remote Similarity	0.6447	NPC254541
Remote Similarity	0.6437	NPC316807
Remote Similarity	0.6437	NPC478017
Remote Similarity	0.6437	NPC315131
Remote Similarity	0.6437	NPC315535
Remote Similarity	0.6421	NPC328646
Remote Similarity	0.6413	NPC477728
Remote Similarity	0.6404	NPC246005
Remote Similarity	0.6316	NPC176164
Remote Similarity	0.6316	NPC189301
Remote Similarity	0.6267	NPC38463
Remote Similarity	0.6267	NPC325985
Remote Similarity	0.6265	NPC327753
Remote Similarity	0.6265	NPC327486
Remote Similarity	0.6265	NPC223174
Remote Similarity	0.6234	NPC320598
Remote Similarity	0.6234	NPC473599
Remote Similarity	0.6214	NPC74035
Remote Similarity	0.6211	NPC39290
Remote Similarity	0.6211	NPC159369
Remote Similarity	0.6154	NPC475918
Remote Similarity	0.6145	NPC126779
Remote Similarity	0.6087	NPC320936
Remote Similarity	0.6078	NPC188453
Remote Similarity	0.6078	NPC42320
Remote Similarity	0.6049	NPC174304
Remote Similarity	0.6049	NPC325597
Remote Similarity	0.6022	NPC476523
Remote Similarity	0.6	NPC145627
Remote Similarity	0.5978	NPC477730
Remote Similarity	0.5978	NPC474312
Remote Similarity	0.596	NPC470283
Remote Similarity	0.5952	NPC474812
Remote Similarity	0.5949	NPC68974
Remote Similarity	0.5946	NPC29950
Remote Similarity	0.5946	NPC19576
Remote Similarity	0.593	NPC55274
Remote Similarity	0.5929	NPC477237
Remote Similarity	0.5926	NPC289691
Remote Similarity	0.5926	NPC106216
Remote Similarity	0.5926	NPC88898
Remote Similarity	0.5921	NPC2801
Remote Similarity	0.5904	NPC118524
Remote Similarity	0.59	NPC330590
Remote Similarity	0.5889	NPC474833
Remote Similarity	0.5867	NPC197087
Remote Similarity	0.5867	NPC190184
Remote Similarity	0.5851	NPC253975
Remote Similarity	0.5851	NPC125253
Remote Similarity	0.5851	NPC192025
Remote Similarity	0.5833	NPC319046
Remote Similarity	0.5826	NPC477238
Remote Similarity	0.5823	NPC316826
Remote Similarity	0.5823	NPC317143
Remote Similarity	0.5823	NPC321468
Remote Similarity	0.5823	NPC327748
Remote Similarity	0.5811	NPC327239
Remote Similarity	0.5806	NPC47135
Remote Similarity	0.5789	NPC83839
Remote Similarity	0.5778	NPC37681
Remote Similarity	0.5773	NPC193386
Remote Similarity	0.5769	NPC318260
Remote Similarity	0.5769	NPC317147
Remote Similarity	0.5761	NPC475542
Remote Similarity	0.575	NPC327170
Remote Similarity	0.575	NPC329564
Remote Similarity	0.5747	NPC315897
Remote Similarity	0.5733	NPC322946
Remote Similarity	0.5732	NPC57420
Remote Similarity	0.5728	NPC220234
Remote Similarity	0.5728	NPC475440
Remote Similarity	0.5714	NPC475801
Remote Similarity	0.5714	NPC470109
Remote Similarity	0.5714	NPC474593
Remote Similarity	0.5714	NPC259586
Remote Similarity	0.5686	NPC160066
Remote Similarity	0.5667	NPC59867
Remote Similarity	0.5664	NPC470621
Remote Similarity	0.5664	NPC222481
Remote Similarity	0.5657	NPC474576
Remote Similarity	0.5647	NPC195165
Remote Similarity	0.5647	NPC470110
Remote Similarity	0.5641	NPC273185
Remote Similarity	0.5625	NPC471202
Remote Similarity	0.5625	NPC63191
Remote Similarity	0.5612	NPC470284
Remote Similarity	0.5604	NPC477145
Remote Similarity	0.5604	NPC233108
Remote Similarity	0.5604	NPC314968
Remote Similarity	0.5604	NPC473741
Remote Similarity	0.5604	NPC314772
Remote Similarity	0.56	NPC319110
Remote Similarity	0.56	NPC61894
Remote Similarity	0.56	NPC329181
Remote Similarity	0.56	NPC137958
Remote Similarity	0.56	NPC173763
Remote Similarity	0.56	NPC471098
Remote Similarity	0.56	NPC475603
Remote Similarity	0.56	NPC273330
Remote Similarity	0.56	NPC62263

Drug Structure

NPD3160 OpenBabel08211702562D 34 34 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -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 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 -4.3301 3.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 1 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 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 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 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 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 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 1 1 1 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 20 2 3 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 1 0 0 0 13 7 1 6 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 29 1 6 0 0 0 15 19 2 3 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 21 2 3 0 0 0 17 26 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009210
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	415.20
ALogP	-2.9514
MLogP	2.23
XLogP	-0.087
HDA	11
HBD	5
Rotatable Bonds	18
TPSA	181.6
RO5 Violation	2