NPASS drugs

Drug Information

Drug ID:	NPD8394
Drug Name:
Molecular Formula:	C43H78N6O13
Canonical SMILES:	CCCCCCCCCCCCCCCCCC(=NCCCC[C@@H](C(=O)O)N=C(CC[C@H](C(=N)O)N=C([C@@H](N=C([C@H](O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H](N=C(O)C)C=O)C)O)C)O)O)O
Standard InCHI:	InChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36(54)45-26-21-20-22-33(43(60)61)48-37(55)25-24-32(40(44)57)49-41(58)29(2)46-42(59)30(3)62-39(38(56)35(53)28-51)34(27-50)47-31(4)52/h27,29-30,32-35,38-39,51,53,56H,5-26,28H2,1-4H3,(H2,44,57)(H,45,54)(H,46,59)(H,47,52)(H,48,55)(H,49,58)(H,60,61)/t29-,30+,32+,33-,34-,35+,38+,39+/m0/s1
Standard InCHIKey:	IKSJCVFYCIKDTB-GZZWOGMVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8394

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	116
0.1-0.2	2212
0.2-0.3	15277
0.3-0.4	10028
0.4-0.5	2665
0.5-0.6	506
0.6-0.7	70
0.7-0.8	16
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	0.7708	NPC477729
Intermediate Similarity	0.7634	NPC155670
Intermediate Similarity	0.7634	NPC145748
Intermediate Similarity	0.7634	NPC95478
Intermediate Similarity	0.7579	NPC477728
Intermediate Similarity	0.7553	NPC227051
Intermediate Similarity	0.7374	NPC270005
Intermediate Similarity	0.7374	NPC208537
Intermediate Similarity	0.7245	NPC292345
Intermediate Similarity	0.7241	NPC475808
Intermediate Similarity	0.7241	NPC474299
Intermediate Similarity	0.7241	NPC473985
Intermediate Similarity	0.7241	NPC28348
Intermediate Similarity	0.7241	NPC474298
Intermediate Similarity	0.7158	NPC477730
Intermediate Similarity	0.7097	NPC473984
Remote Similarity	0.6915	NPC478017
Remote Similarity	0.6915	NPC315131
Remote Similarity	0.6915	NPC315535
Remote Similarity	0.6832	NPC159369
Remote Similarity	0.6832	NPC39290
Remote Similarity	0.6822	NPC42320
Remote Similarity	0.6822	NPC188453
Remote Similarity	0.6813	NPC477641
Remote Similarity	0.6813	NPC477643
Remote Similarity	0.6813	NPC320865
Remote Similarity	0.6809	NPC316242
Remote Similarity	0.6778	NPC477642
Remote Similarity	0.6771	NPC314466
Remote Similarity	0.6768	NPC83839
Remote Similarity	0.6735	NPC320936
Remote Similarity	0.6667	NPC86064
Remote Similarity	0.663	NPC141325
Remote Similarity	0.661	NPC477237
Remote Similarity	0.6596	NPC476324
Remote Similarity	0.6596	NPC476130
Remote Similarity	0.6577	NPC475918
Remote Similarity	0.6571	NPC470283
Remote Similarity	0.6559	NPC138435
Remote Similarity	0.6559	NPC43219
Remote Similarity	0.6552	NPC145627
Remote Similarity	0.6526	NPC472594
Remote Similarity	0.65	NPC477238
Remote Similarity	0.65	NPC192025
Remote Similarity	0.65	NPC125253
Remote Similarity	0.65	NPC253975
Remote Similarity	0.6486	NPC74035
Remote Similarity	0.6484	NPC193280
Remote Similarity	0.6484	NPC314273
Remote Similarity	0.6465	NPC47135
Remote Similarity	0.6449	NPC160066
Remote Similarity	0.6413	NPC476291
Remote Similarity	0.6413	NPC478256
Remote Similarity	0.6413	NPC476285
Remote Similarity	0.6393	NPC325750
Remote Similarity	0.6383	NPC476248
Remote Similarity	0.6356	NPC222481
Remote Similarity	0.6356	NPC470621
Remote Similarity	0.6337	NPC476523
Remote Similarity	0.6316	NPC472595
Remote Similarity	0.6311	NPC273185
Remote Similarity	0.63	NPC474312
Remote Similarity	0.6277	NPC474403
Remote Similarity	0.6271	NPC259586
Remote Similarity	0.625	NPC470284
Remote Similarity	0.6224	NPC316807
Remote Similarity	0.6196	NPC195165
Remote Similarity	0.6196	NPC470110
Remote Similarity	0.6161	NPC227622
Remote Similarity	0.6111	NPC145658
Remote Similarity	0.6087	NPC470109
Remote Similarity	0.608	NPC470654
Remote Similarity	0.608	NPC470653
Remote Similarity	0.608	NPC470650
Remote Similarity	0.6067	NPC477644
Remote Similarity	0.6064	NPC223174
Remote Similarity	0.6064	NPC327486
Remote Similarity	0.6064	NPC327753
Remote Similarity	0.6061	NPC474833
Remote Similarity	0.6055	NPC330590
Remote Similarity	0.6017	NPC476875
Remote Similarity	0.6016	NPC470652
Remote Similarity	0.6016	NPC305261
Remote Similarity	0.6	NPC327252
Remote Similarity	0.6	NPC477200
Remote Similarity	0.6	NPC471645
Remote Similarity	0.5978	NPC470108
Remote Similarity	0.5938	NPC329919
Remote Similarity	0.5938	NPC477793
Remote Similarity	0.5926	NPC475603
Remote Similarity	0.5926	NPC61894
Remote Similarity	0.5926	NPC328646
Remote Similarity	0.5917	NPC63191
Remote Similarity	0.5917	NPC471202
Remote Similarity	0.5893	NPC220234
Remote Similarity	0.5893	NPC475440
Remote Similarity	0.5872	NPC226513
Remote Similarity	0.5849	NPC470282
Remote Similarity	0.5846	NPC313657
Remote Similarity	0.5843	NPC321536
Remote Similarity	0.5843	NPC320598
Remote Similarity	0.5843	NPC254541
Remote Similarity	0.5843	NPC473599
Remote Similarity	0.584	NPC160688
Remote Similarity	0.5824	NPC17455
Remote Similarity	0.582	NPC296043
Remote Similarity	0.5812	NPC137453
Remote Similarity	0.5806	NPC325117
Remote Similarity	0.5806	NPC326651
Remote Similarity	0.5806	NPC322319
Remote Similarity	0.5794	NPC193386
Remote Similarity	0.5789	NPC126779
Remote Similarity	0.5789	NPC472579
Remote Similarity	0.5778	NPC68974
Remote Similarity	0.5776	NPC323720
Remote Similarity	0.5776	NPC128303
Remote Similarity	0.5773	NPC55274
Remote Similarity	0.5772	NPC329216
Remote Similarity	0.5763	NPC67009
Remote Similarity	0.5758	NPC217095
Remote Similarity	0.5758	NPC264417
Remote Similarity	0.5752	NPC474952
Remote Similarity	0.5747	NPC322573
Remote Similarity	0.5745	NPC118524
Remote Similarity	0.5739	NPC325339
Remote Similarity	0.5739	NPC72401
Remote Similarity	0.573	NPC189301
Remote Similarity	0.573	NPC176164
Remote Similarity	0.5728	NPC246005
Remote Similarity	0.5726	NPC241394
Remote Similarity	0.5714	NPC47076
Remote Similarity	0.5714	NPC318142
Remote Similarity	0.5714	NPC298484
Remote Similarity	0.5714	NPC134504
Remote Similarity	0.5714	NPC313821
Remote Similarity	0.5692	NPC470655
Remote Similarity	0.5692	NPC470651
Remote Similarity	0.5686	NPC318258
Remote Similarity	0.567	NPC114640
Remote Similarity	0.567	NPC324165
Remote Similarity	0.567	NPC169976
Remote Similarity	0.567	NPC33267
Remote Similarity	0.567	NPC170963
Remote Similarity	0.567	NPC126366
Remote Similarity	0.5646	NPC316244
Remote Similarity	0.5644	NPC37681
Remote Similarity	0.5639	NPC314361
Remote Similarity	0.5638	NPC474402
Remote Similarity	0.5636	NPC315237
Remote Similarity	0.5632	NPC270041
Remote Similarity	0.5631	NPC219340
Remote Similarity	0.5631	NPC475542
Remote Similarity	0.563	NPC70235
Remote Similarity	0.563	NPC145899
Remote Similarity	0.5625	NPC474812
Remote Similarity	0.5618	NPC8979
Remote Similarity	0.5612	NPC315897
Remote Similarity	0.5612	NPC474468
Remote Similarity	0.5607	NPC258824
Remote Similarity	0.5604	NPC143722
Remote Similarity	0.5603	NPC301148
Remote Similarity	0.5603	NPC124554
Remote Similarity	0.5603	NPC5864

Drug Structure

NPD8394 OpenBabel08211713022D 73 72 0 0 1 0 0 0 0 0999 V2000 21.6506 1.5000 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 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6506 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7846 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9186 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0526 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3205 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 6.0622 0.5000 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 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7942 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 -6.0622 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -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 -4.3301 -4.5000 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 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 O 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 -6.0622 -1.5000 0.0000 O 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 0.5000 0.0000 O 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 1.7321 -1.0000 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 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 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 -6.9282 -1.0000 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 -3.4641 0.0000 0.0000 H 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 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 4 31 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 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 26 45 1 0 0 0 0 27 50 2 0 0 0 0 28 51 1 0 0 0 0 29 2 1 6 0 0 0 29 41 1 0 0 0 0 29 46 1 0 0 0 0 30 3 1 1 0 0 0 30 42 1 0 0 0 0 30 62 1 0 0 0 0 31 47 2 3 0 0 0 31 52 1 0 0 0 0 32 24 1 1 0 0 0 32 40 1 0 0 0 0 32 49 1 0 0 0 0 33 22 1 1 0 0 0 33 43 1 0 0 0 0 33 48 1 0 0 0 0 34 27 1 1 0 0 0 34 39 1 0 0 0 0 34 47 1 0 0 0 0 35 28 1 1 0 0 0 35 38 1 0 0 0 0 35 53 1 0 0 0 0 36 45 2 3 0 0 0 36 54 1 0 0 0 0 37 48 2 3 0 0 0 37 55 1 0 0 0 0 38 39 1 0 0 0 0 38 56 1 1 0 0 0 39 62 1 6 0 0 0 40 44 2 0 0 0 0 40 57 1 0 0 0 0 41 49 2 3 0 0 0 41 58 1 0 0 0 0 42 46 2 3 0 0 0 42 59 1 0 0 0 0 43 60 2 0 0 0 0 43 61 1 0 0 0 0 44 63 1 0 0 0 0 51 64 1 0 0 0 0 52 65 1 0 0 0 0 53 66 1 0 0 0 0 54 67 1 0 0 0 0 55 68 1 0 0 0 0 56 69 1 0 0 0 0 57 70 1 0 0 0 0 58 71 1 0 0 0 0 59 72 1 0 0 0 0 61 73 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010103
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	886.56
ALogP	-8.8331
MLogP	4.1
XLogP	6.363
HDA	19
HBD	11
Rotatable Bonds	53
TPSA	331.32
RO5 Violation	4