NPASS drugs

Drug Information

Drug ID:	NPD6941
Drug Name:	Lipegfilgrastim
Molecular Formula:	C27H46N4O19
Canonical SMILES:	COCCOC(=NCC(=N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(OC[C@H]1O[C@H](O[C@@H]([C@@H](C(=O)O)N)C)[C@@H]([C@H]([C@H]1O)O)N=C(O)C)C(=O)O)O)O
Standard InCHI:	InChI=1S/C27H46N4O19/c1-10(16(28)23(40)41)48-24-18(30-11(2)33)21(39)20(38)14(49-24)9-47-27(25(42)43)6-12(34)17(22(50-27)19(37)13(35)8-32)31-15(36)7-29-26(44)46-5-4-45-3/h10,12-14,16-22,24,32,34-35,37-39H,4-9,28H2,1-3H3,(H,29,44)(H,30,33)(H,31,36)(H,40,41)(H,42,43)/t10-,12+,13-,14-,16+,17-,18-,19-,20+,21-,22-,24+,27-/m1/s1
Standard InCHIKey:	GAQMWPRWVIGRRV-IVDGIBIRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6941

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	132
0.1-0.2	2168
0.2-0.3	13507
0.3-0.4	10686
0.4-0.5	3702
0.5-0.6	534
0.6-0.7	148
0.7-0.8	10
0.8-0.85	1
0.85-0.9	2
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
High Similarity	0.8922	NPC42320
High Similarity	0.8922	NPC188453
Intermediate Similarity	0.82	NPC292345
Intermediate Similarity	0.7788	NPC270005
Intermediate Similarity	0.7788	NPC208537
Intermediate Similarity	0.7723	NPC83839
Intermediate Similarity	0.7477	NPC470283
Intermediate Similarity	0.7451	NPC125253
Intermediate Similarity	0.7451	NPC253975
Intermediate Similarity	0.7451	NPC192025
Intermediate Similarity	0.72	NPC316807
Intermediate Similarity	0.7073	NPC305261
Intermediate Similarity	0.7009	NPC470284
Remote Similarity	0.6983	NPC475918
Remote Similarity	0.6961	NPC318258
Remote Similarity	0.6937	NPC330590
Remote Similarity	0.6916	NPC470282
Remote Similarity	0.6818	NPC328646
Remote Similarity	0.681	NPC221148
Remote Similarity	0.678	NPC137453
Remote Similarity	0.6726	NPC160066
Remote Similarity	0.6724	NPC227622
Remote Similarity	0.6696	NPC315036
Remote Similarity	0.6692	NPC318142
Remote Similarity	0.6667	NPC306838
Remote Similarity	0.6606	NPC43850
Remote Similarity	0.6606	NPC123746
Remote Similarity	0.6606	NPC314007
Remote Similarity	0.6606	NPC477060
Remote Similarity	0.6606	NPC314408
Remote Similarity	0.6514	NPC477728
Remote Similarity	0.6509	NPC36927
Remote Similarity	0.6509	NPC271772
Remote Similarity	0.6486	NPC195969
Remote Similarity	0.6486	NPC176381
Remote Similarity	0.6486	NPC477729
Remote Similarity	0.6484	NPC477238
Remote Similarity	0.6481	NPC476523
Remote Similarity	0.646	NPC315334
Remote Similarity	0.6455	NPC214376
Remote Similarity	0.6434	NPC94319
Remote Similarity	0.6415	NPC471420
Remote Similarity	0.641	NPC471628
Remote Similarity	0.641	NPC56298
Remote Similarity	0.64	NPC241265
Remote Similarity	0.64	NPC327486
Remote Similarity	0.64	NPC285003
Remote Similarity	0.64	NPC223174
Remote Similarity	0.64	NPC327753
Remote Similarity	0.64	NPC259586
Remote Similarity	0.6377	NPC200788
Remote Similarity	0.6377	NPC243680
Remote Similarity	0.6373	NPC163812
Remote Similarity	0.6364	NPC313552
Remote Similarity	0.635	NPC145899
Remote Similarity	0.6349	NPC313813
Remote Similarity	0.6349	NPC222481
Remote Similarity	0.6349	NPC470621
Remote Similarity	0.6328	NPC67917
Remote Similarity	0.6328	NPC314268
Remote Similarity	0.6328	NPC313802
Remote Similarity	0.6328	NPC477237
Remote Similarity	0.6328	NPC477515
Remote Similarity	0.6321	NPC70574
Remote Similarity	0.6309	NPC316244
Remote Similarity	0.63	NPC97736
Remote Similarity	0.63	NPC50228
Remote Similarity	0.6296	NPC165119
Remote Similarity	0.6296	NPC263058
Remote Similarity	0.6286	NPC82931
Remote Similarity	0.6286	NPC210729
Remote Similarity	0.6286	NPC172365
Remote Similarity	0.6277	NPC75318
Remote Similarity	0.626	NPC325750
Remote Similarity	0.625	NPC314361
Remote Similarity	0.6239	NPC145748
Remote Similarity	0.6239	NPC95478
Remote Similarity	0.6239	NPC155670
Remote Similarity	0.6238	NPC211428
Remote Similarity	0.6226	NPC98750
Remote Similarity	0.6226	NPC473984
Remote Similarity	0.6226	NPC150557
Remote Similarity	0.6214	NPC169085
Remote Similarity	0.6214	NPC9763
Remote Similarity	0.6214	NPC225748
Remote Similarity	0.6214	NPC206823
Remote Similarity	0.6214	NPC39266
Remote Similarity	0.6204	NPC186992
Remote Similarity	0.6204	NPC76999
Remote Similarity	0.6204	NPC475270
Remote Similarity	0.6204	NPC173328
Remote Similarity	0.6204	NPC238056
Remote Similarity	0.6204	NPC476087
Remote Similarity	0.6204	NPC315969
Remote Similarity	0.6204	NPC475667
Remote Similarity	0.6204	NPC475327
Remote Similarity	0.6204	NPC477347
Remote Similarity	0.6204	NPC269318
Remote Similarity	0.6204	NPC297768
Remote Similarity	0.62	NPC206601
Remote Similarity	0.619	NPC477350
Remote Similarity	0.6186	NPC474952
Remote Similarity	0.6182	NPC227051
Remote Similarity	0.6159	NPC280941
Remote Similarity	0.6159	NPC235772
Remote Similarity	0.6154	NPC475892
Remote Similarity	0.6147	NPC477730
Remote Similarity	0.6139	NPC473985
Remote Similarity	0.6139	NPC28348
Remote Similarity	0.6139	NPC474299
Remote Similarity	0.6139	NPC474298
Remote Similarity	0.6139	NPC475808
Remote Similarity	0.6132	NPC476781
Remote Similarity	0.6132	NPC476782
Remote Similarity	0.6132	NPC216883
Remote Similarity	0.6132	NPC476783
Remote Similarity	0.6131	NPC119794
Remote Similarity	0.6131	NPC73829
Remote Similarity	0.6103	NPC313657
Remote Similarity	0.61	NPC291650
Remote Similarity	0.61	NPC129100
Remote Similarity	0.61	NPC322801
Remote Similarity	0.6099	NPC265908
Remote Similarity	0.6091	NPC477332
Remote Similarity	0.6091	NPC60849
Remote Similarity	0.6091	NPC472352
Remote Similarity	0.6091	NPC320936
Remote Similarity	0.6087	NPC61894
Remote Similarity	0.6087	NPC475603
Remote Similarity	0.6087	NPC477072
Remote Similarity	0.6084	NPC475584
Remote Similarity	0.6084	NPC475394
Remote Similarity	0.6084	NPC475152
Remote Similarity	0.6075	NPC477326
Remote Similarity	0.6075	NPC477323
Remote Similarity	0.6075	NPC475425
Remote Similarity	0.6075	NPC477328
Remote Similarity	0.6075	NPC113745
Remote Similarity	0.6075	NPC477320
Remote Similarity	0.6075	NPC109887
Remote Similarity	0.6075	NPC146380
Remote Similarity	0.6075	NPC281563
Remote Similarity	0.6075	NPC477329
Remote Similarity	0.6075	NPC477325
Remote Similarity	0.6075	NPC477330
Remote Similarity	0.6069	NPC316249
Remote Similarity	0.6058	NPC475472
Remote Similarity	0.6053	NPC39290
Remote Similarity	0.6053	NPC159369
Remote Similarity	0.6019	NPC477344
Remote Similarity	0.6019	NPC100204
Remote Similarity	0.6019	NPC158302
Remote Similarity	0.6019	NPC477346
Remote Similarity	0.6019	NPC146992
Remote Similarity	0.6019	NPC85759
Remote Similarity	0.6019	NPC294748
Remote Similarity	0.6019	NPC83248
Remote Similarity	0.6019	NPC22742
Remote Similarity	0.6015	NPC315783
Remote Similarity	0.6	NPC12040
Remote Similarity	0.6	NPC76881
Remote Similarity	0.5981	NPC316242
Remote Similarity	0.598	NPC250619
Remote Similarity	0.5968	NPC59589
Remote Similarity	0.5963	NPC314466
Remote Similarity	0.5963	NPC267592
Remote Similarity	0.5962	NPC320865
Remote Similarity	0.5962	NPC477643
Remote Similarity	0.5962	NPC184550
Remote Similarity	0.5962	NPC185419
Remote Similarity	0.5962	NPC477641
Remote Similarity	0.5956	NPC477793
Remote Similarity	0.5956	NPC329919
Remote Similarity	0.5935	NPC74035
Remote Similarity	0.5926	NPC315131
Remote Similarity	0.5926	NPC315535
Remote Similarity	0.5926	NPC478017
Remote Similarity	0.5909	NPC477317
Remote Similarity	0.5909	NPC44782
Remote Similarity	0.5909	NPC290012
Remote Similarity	0.5909	NPC27289
Remote Similarity	0.5909	NPC89843
Remote Similarity	0.5909	NPC259294
Remote Similarity	0.5909	NPC472203
Remote Similarity	0.5909	NPC169345
Remote Similarity	0.5909	NPC183888
Remote Similarity	0.5909	NPC307400
Remote Similarity	0.5909	NPC143421
Remote Similarity	0.5909	NPC477318
Remote Similarity	0.5909	NPC472205
Remote Similarity	0.5909	NPC126685
Remote Similarity	0.5909	NPC472200
Remote Similarity	0.5909	NPC472202
Remote Similarity	0.5909	NPC224953
Remote Similarity	0.5909	NPC123204
Remote Similarity	0.5909	NPC477319
Remote Similarity	0.5909	NPC119583
Remote Similarity	0.5909	NPC115013
Remote Similarity	0.5909	NPC477331
Remote Similarity	0.5909	NPC472201

Drug Structure

NPD6941 OpenBabel08211710072D 63 64 0 0 1 0 0 0 0 0999 V2000 -2.0012 -3.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7615 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -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 4.3301 -0.5000 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 -1.2247 -0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 -3.3813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7956 -0.5529 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 0.0000 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1907 -0.4836 0.0000 C 0 0 2 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 -3.2259 -4.3473 0.0000 C 0 0 1 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 -4.1225 -1.0012 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 -2.8978 0.2235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8637 -0.0353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5188 -5.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 -1.7083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1305 1.9914 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 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1919 -4.6061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -1.2600 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 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 0.4130 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 -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 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 1.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -4.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 -6.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 2.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 2.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -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 -0.9659 0.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 -2.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 -1.4495 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 -4.4507 -5.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 -3.8990 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 -6.2438 1.1201 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 -1.7321 -2.0000 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 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 1.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 -6.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 3.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 32 1 0 0 0 0 9 47 1 0 0 0 0 10 1 1 6 0 0 0 10 16 1 0 0 0 0 10 48 1 0 0 0 0 11 30 2 3 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 6 0 0 0 13 8 1 1 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 14 9 1 1 0 0 0 14 20 1 0 0 0 0 14 49 1 0 0 0 0 15 31 2 3 0 0 0 15 36 1 0 0 0 0 16 23 1 1 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 1 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 30 1 6 0 0 0 19 37 1 6 0 0 0 20 21 1 0 0 0 0 20 38 1 1 0 0 0 21 39 1 1 0 0 0 22 19 1 6 0 0 0 22 50 1 0 0 0 0 23 40 2 0 0 0 0 23 41 1 0 0 0 0 24 48 1 6 0 0 0 24 49 1 0 0 0 0 25 42 2 0 0 0 0 25 43 1 0 0 0 0 26 29 2 3 0 0 0 26 44 1 0 0 0 0 26 46 1 0 0 0 0 27 25 1 1 0 0 0 27 47 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 41 61 1 0 0 0 0 43 62 1 0 0 0 0 44 63 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	730.28
ALogP	-5.4688
MLogP	1.9
XLogP	-8.425
HDA	23
HBD	12
Rotatable Bonds	34
TPSA	375.15
RO5 Violation	3