NPASS drugs

Drug Information

Drug ID:	NPD7138
Drug Name:	KRN-5500
Molecular Formula:	C28H43N7O7
Canonical SMILES:	CCCCCCCCC/C=C/C=C/C(=NCC(=N[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)Nc1ncnc2c1nc[nH]2)[C@H](CO)O)O)O
Standard InCHI:	InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21+,23+,24+,25-,28-/m0/s1
Standard InCHIKey:	LQIPDFIUPOYMPR-BKYURJJWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7138

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	233
0.1-0.2	2205
0.2-0.3	21760
0.3-0.4	3940
0.4-0.5	2156
0.5-0.6	473
0.6-0.7	71
0.7-0.8	50
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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	1.0	NPC313514
High Similarity	0.883	NPC313897
Intermediate Similarity	0.7965	NPC239737
Intermediate Similarity	0.7647	NPC309832
Intermediate Similarity	0.7616	NPC150853
Intermediate Similarity	0.7588	NPC189068
Intermediate Similarity	0.7544	NPC219313
Intermediate Similarity	0.7529	NPC156461
Intermediate Similarity	0.7529	NPC107374
Intermediate Similarity	0.7529	NPC21448
Intermediate Similarity	0.7485	NPC164665
Intermediate Similarity	0.7442	NPC269827
Intermediate Similarity	0.7412	NPC229974
Intermediate Similarity	0.7386	NPC212551
Intermediate Similarity	0.7386	NPC302778
Intermediate Similarity	0.7303	NPC224076
Intermediate Similarity	0.7294	NPC317821
Intermediate Similarity	0.7294	NPC161659
Intermediate Similarity	0.7294	NPC209525
Intermediate Similarity	0.729	NPC160666
Intermediate Similarity	0.7283	NPC290959
Intermediate Similarity	0.7273	NPC85689
Intermediate Similarity	0.7273	NPC185991
Intermediate Similarity	0.7273	NPC211025
Intermediate Similarity	0.7247	NPC174802
Intermediate Similarity	0.7232	NPC472816
Intermediate Similarity	0.7232	NPC321814
Intermediate Similarity	0.7232	NPC207633
Intermediate Similarity	0.7225	NPC250178
Intermediate Similarity	0.7222	NPC195140
Intermediate Similarity	0.7214	NPC157821
Intermediate Similarity	0.7209	NPC314152
Intermediate Similarity	0.7209	NPC21461
Intermediate Similarity	0.7191	NPC130586
Intermediate Similarity	0.7191	NPC164952
Intermediate Similarity	0.7167	NPC226245
Intermediate Similarity	0.7164	NPC5802
Intermediate Similarity	0.7135	NPC24589
Intermediate Similarity	0.7114	NPC276373
Intermediate Similarity	0.7113	NPC78941
Intermediate Similarity	0.7113	NPC282458
Intermediate Similarity	0.7102	NPC121222
Intermediate Similarity	0.7083	NPC57279
Intermediate Similarity	0.7079	NPC161224
Intermediate Similarity	0.7072	NPC311197
Intermediate Similarity	0.7072	NPC316618
Intermediate Similarity	0.7072	NPC313754
Intermediate Similarity	0.7072	NPC54320
Intermediate Similarity	0.7044	NPC103388
Intermediate Similarity	0.7039	NPC328479
Intermediate Similarity	0.7017	NPC52238
Intermediate Similarity	0.7	NPC189261
Remote Similarity	0.6978	NPC93365
Remote Similarity	0.6973	NPC323091
Remote Similarity	0.6966	NPC136349
Remote Similarity	0.6947	NPC326529
Remote Similarity	0.6936	NPC129756
Remote Similarity	0.6911	NPC319100
Remote Similarity	0.6911	NPC324198
Remote Similarity	0.6898	NPC325906
Remote Similarity	0.6879	NPC33996
Remote Similarity	0.686	NPC320818
Remote Similarity	0.6845	NPC324484
Remote Similarity	0.6825	NPC326082
Remote Similarity	0.6809	NPC261595
Remote Similarity	0.6776	NPC472834
Remote Similarity	0.6772	NPC324033
Remote Similarity	0.6772	NPC321458
Remote Similarity	0.6758	NPC107160
Remote Similarity	0.6667	NPC61198
Remote Similarity	0.6633	NPC473585
Remote Similarity	0.6629	NPC74306
Remote Similarity	0.6629	NPC315642
Remote Similarity	0.6609	NPC262926
Remote Similarity	0.6556	NPC274384
Remote Similarity	0.6556	NPC89147
Remote Similarity	0.651	NPC168702
Remote Similarity	0.651	NPC125659
Remote Similarity	0.6504	NPC158055
Remote Similarity	0.65	NPC265111
Remote Similarity	0.6486	NPC321052
Remote Similarity	0.6457	NPC319221
Remote Similarity	0.6443	NPC222174
Remote Similarity	0.6438	NPC324815
Remote Similarity	0.6429	NPC232408
Remote Similarity	0.6429	NPC64705
Remote Similarity	0.6409	NPC251233
Remote Similarity	0.6409	NPC211820
Remote Similarity	0.6402	NPC150447
Remote Similarity	0.64	NPC324009
Remote Similarity	0.6389	NPC186619
Remote Similarity	0.6379	NPC246193
Remote Similarity	0.6374	NPC177169
Remote Similarity	0.6374	NPC317746
Remote Similarity	0.6368	NPC314774
Remote Similarity	0.6368	NPC315126
Remote Similarity	0.6319	NPC318590
Remote Similarity	0.6313	NPC30326
Remote Similarity	0.6302	NPC14590
Remote Similarity	0.6289	NPC33382
Remote Similarity	0.6278	NPC296437
Remote Similarity	0.6243	NPC470266
Remote Similarity	0.6196	NPC476521
Remote Similarity	0.6175	NPC476528
Remote Similarity	0.6175	NPC8590
Remote Similarity	0.6175	NPC476433
Remote Similarity	0.6141	NPC476522
Remote Similarity	0.6141	NPC474986
Remote Similarity	0.6141	NPC476520
Remote Similarity	0.6141	NPC476013
Remote Similarity	0.6129	NPC476408
Remote Similarity	0.6126	NPC238945
Remote Similarity	0.6126	NPC472833
Remote Similarity	0.6114	NPC208751
Remote Similarity	0.6102	NPC287876
Remote Similarity	0.6096	NPC476492
Remote Similarity	0.6082	NPC321393
Remote Similarity	0.6045	NPC14330
Remote Similarity	0.6031	NPC18308
Remote Similarity	0.6031	NPC472832
Remote Similarity	0.6011	NPC244700
Remote Similarity	0.6	NPC201900
Remote Similarity	0.6	NPC313504
Remote Similarity	0.5991	NPC89987
Remote Similarity	0.5988	NPC312187
Remote Similarity	0.5988	NPC327579
Remote Similarity	0.5988	NPC4837
Remote Similarity	0.5969	NPC473646
Remote Similarity	0.5965	NPC64216
Remote Similarity	0.5964	NPC50511
Remote Similarity	0.5947	NPC326694
Remote Similarity	0.5946	NPC471603
Remote Similarity	0.5932	NPC180462
Remote Similarity	0.5905	NPC69843
Remote Similarity	0.5895	NPC130570
Remote Similarity	0.5837	NPC71238
Remote Similarity	0.5833	NPC104011
Remote Similarity	0.5825	NPC469975
Remote Similarity	0.5808	NPC471506
Remote Similarity	0.5792	NPC171393
Remote Similarity	0.5792	NPC295452
Remote Similarity	0.5789	NPC313547
Remote Similarity	0.5783	NPC18335
Remote Similarity	0.578	NPC68938
Remote Similarity	0.5778	NPC282247
Remote Similarity	0.5767	NPC300139
Remote Similarity	0.5767	NPC233431
Remote Similarity	0.5765	NPC120070
Remote Similarity	0.5759	NPC54981
Remote Similarity	0.5759	NPC320968
Remote Similarity	0.5738	NPC471564
Remote Similarity	0.5714	NPC101676
Remote Similarity	0.5714	NPC217656
Remote Similarity	0.5709	NPC314882
Remote Similarity	0.5708	NPC54744
Remote Similarity	0.5706	NPC5707
Remote Similarity	0.5702	NPC115595
Remote Similarity	0.57	NPC141377
Remote Similarity	0.5684	NPC174020
Remote Similarity	0.5668	NPC476493
Remote Similarity	0.5663	NPC60537
Remote Similarity	0.5654	NPC327477
Remote Similarity	0.5652	NPC477119
Remote Similarity	0.5646	NPC314394
Remote Similarity	0.5642	NPC265576
Remote Similarity	0.5642	NPC248007
Remote Similarity	0.5641	NPC282531
Remote Similarity	0.564	NPC62510
Remote Similarity	0.5638	NPC286696
Remote Similarity	0.5638	NPC185903
Remote Similarity	0.5619	NPC139291
Remote Similarity	0.5619	NPC472108
Remote Similarity	0.5611	NPC476874
Remote Similarity	0.561	NPC89562
Remote Similarity	0.5604	NPC164845

Drug Structure

NPD7138 OpenBabel08211711362D 50 52 0 0 1 0 0 0 0 0999 V2000 11.2583 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -6.5000 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 6.9282 -5.0000 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 6.0622 -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 4.3301 -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 -1.3956 -1.5827 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 0.8660 -1.5000 0.0000 C 0 0 1 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 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 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 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 -0.9889 -0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 2.5981 -0.5000 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 1.7321 -3.0000 0.0000 O 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 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 -2.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 15 36 1 0 0 0 0 16 30 2 0 0 0 0 16 31 1 0 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 15 1 6 0 0 0 18 37 1 0 0 0 0 19 29 2 3 0 0 0 19 38 1 0 0 0 0 20 34 2 3 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 1 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 6 0 0 0 24 28 1 0 0 0 0 24 41 1 6 0 0 0 25 18 1 6 0 0 0 25 42 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 27 35 1 0 0 0 0 28 35 1 6 0 0 0 28 42 1 0 0 0 0 31 43 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 40 49 1 0 0 0 0 41 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007149
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	589.32
ALogP	-4.3016
MLogP	3
XLogP	2.892
HDA	14
HBD	8
Rotatable Bonds	24
TPSA	221.82
RO5 Violation	3