NPASS drugs

Drug Information

Drug ID:	NPD4838
Drug Name:
Molecular Formula:	C21H43N5O7
Canonical SMILES:	CN[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N)C
Standard InCHI:	InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
Standard InCHIKey:	CEAZRRDELHUEMR-CAMVTXANSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4838

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	88
0.1-0.2	2223
0.2-0.3	15533
0.3-0.4	9962
0.4-0.5	2579
0.5-0.6	408
0.6-0.7	62
0.7-0.8	16
0.8-0.85	11
0.85-0.9	5
0.9-0.95	1
0.95-1	2

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	NPC56298
High Similarity	1.0	NPC471628
High Similarity	0.9167	NPC315036
High Similarity	0.8602	NPC43850
High Similarity	0.8602	NPC477060
High Similarity	0.8602	NPC314007
High Similarity	0.8602	NPC123746
High Similarity	0.8602	NPC314408
Intermediate Similarity	0.8421	NPC195969
Intermediate Similarity	0.8421	NPC176381
Intermediate Similarity	0.8318	NPC241597
Intermediate Similarity	0.8261	NPC263058
Intermediate Similarity	0.8211	NPC214376
Intermediate Similarity	0.8208	NPC121479
Intermediate Similarity	0.8208	NPC57436
Intermediate Similarity	0.8182	NPC330590
Intermediate Similarity	0.8163	NPC315334
Intermediate Similarity	0.8152	NPC315969
Intermediate Similarity	0.8105	NPC313552
Intermediate Similarity	0.7981	NPC221148
Intermediate Similarity	0.7732	NPC306838
Intermediate Similarity	0.7653	NPC470282
Intermediate Similarity	0.7579	NPC271772
Intermediate Similarity	0.7579	NPC36927
Intermediate Similarity	0.7553	NPC318258
Intermediate Similarity	0.7436	NPC94319
Intermediate Similarity	0.7368	NPC70574
Intermediate Similarity	0.732	NPC165119
Intermediate Similarity	0.7292	NPC471420
Intermediate Similarity	0.7263	NPC98750
Intermediate Similarity	0.7083	NPC150557
Intermediate Similarity	0.7059	NPC470284
Intermediate Similarity	0.701	NPC100204
Intermediate Similarity	0.701	NPC83248
Intermediate Similarity	0.7	NPC20035
Remote Similarity	0.6907	NPC316807
Remote Similarity	0.6748	NPC75839
Remote Similarity	0.6748	NPC68327
Remote Similarity	0.6729	NPC470283
Remote Similarity	0.6721	NPC139857
Remote Similarity	0.6667	NPC317534
Remote Similarity	0.663	NPC291650
Remote Similarity	0.663	NPC322801
Remote Similarity	0.663	NPC129100
Remote Similarity	0.6542	NPC328646
Remote Similarity	0.6542	NPC270005
Remote Similarity	0.6542	NPC208537
Remote Similarity	0.6526	NPC476696
Remote Similarity	0.6526	NPC476694
Remote Similarity	0.6526	NPC476695
Remote Similarity	0.6525	NPC314306
Remote Similarity	0.6505	NPC476523
Remote Similarity	0.6505	NPC192025
Remote Similarity	0.6505	NPC125253
Remote Similarity	0.6505	NPC253975
Remote Similarity	0.65	NPC313813
Remote Similarity	0.6442	NPC83839
Remote Similarity	0.6364	NPC313762
Remote Similarity	0.6316	NPC268922
Remote Similarity	0.6263	NPC244539
Remote Similarity	0.625	NPC327486
Remote Similarity	0.625	NPC223174
Remote Similarity	0.625	NPC327753
Remote Similarity	0.6239	NPC59589
Remote Similarity	0.6211	NPC471418
Remote Similarity	0.6174	NPC227622
Remote Similarity	0.617	NPC286851
Remote Similarity	0.617	NPC303798
Remote Similarity	0.6139	NPC314968
Remote Similarity	0.6139	NPC314772
Remote Similarity	0.6136	NPC262050
Remote Similarity	0.6122	NPC474468
Remote Similarity	0.6087	NPC42320
Remote Similarity	0.6087	NPC188453
Remote Similarity	0.6082	NPC475694
Remote Similarity	0.6082	NPC473710
Remote Similarity	0.6068	NPC189854
Remote Similarity	0.6068	NPC92874
Remote Similarity	0.6068	NPC166242
Remote Similarity	0.6068	NPC62845
Remote Similarity	0.6068	NPC322449
Remote Similarity	0.6064	NPC471892
Remote Similarity	0.6064	NPC223386
Remote Similarity	0.6064	NPC471780
Remote Similarity	0.6064	NPC75435
Remote Similarity	0.6064	NPC142290
Remote Similarity	0.6064	NPC198341
Remote Similarity	0.6031	NPC476967
Remote Similarity	0.602	NPC285014
Remote Similarity	0.602	NPC137554
Remote Similarity	0.602	NPC28959
Remote Similarity	0.602	NPC299603
Remote Similarity	0.602	NPC255535
Remote Similarity	0.6017	NPC10897
Remote Similarity	0.6017	NPC325900
Remote Similarity	0.6	NPC297058
Remote Similarity	0.6	NPC315980
Remote Similarity	0.5983	NPC314398
Remote Similarity	0.5983	NPC239705
Remote Similarity	0.5983	NPC314413
Remote Similarity	0.5983	NPC55336
Remote Similarity	0.5966	NPC137453
Remote Similarity	0.5966	NPC315426
Remote Similarity	0.5882	NPC475918
Remote Similarity	0.5877	NPC313821
Remote Similarity	0.5862	NPC206711
Remote Similarity	0.5862	NPC255175
Remote Similarity	0.5862	NPC271207
Remote Similarity	0.5862	NPC225978
Remote Similarity	0.5851	NPC218150
Remote Similarity	0.5851	NPC69669
Remote Similarity	0.5851	NPC306462
Remote Similarity	0.5851	NPC2432
Remote Similarity	0.5851	NPC150680
Remote Similarity	0.5851	NPC22774
Remote Similarity	0.5846	NPC296686
Remote Similarity	0.5833	NPC77191
Remote Similarity	0.5833	NPC116377
Remote Similarity	0.5833	NPC101746
Remote Similarity	0.5833	NPC319537
Remote Similarity	0.5833	NPC473952
Remote Similarity	0.5833	NPC313272
Remote Similarity	0.5833	NPC69798
Remote Similarity	0.5794	NPC221196
Remote Similarity	0.5794	NPC39485
Remote Similarity	0.5789	NPC163134
Remote Similarity	0.5789	NPC471419
Remote Similarity	0.5784	NPC477002
Remote Similarity	0.5776	NPC315170
Remote Similarity	0.5773	NPC477751
Remote Similarity	0.5773	NPC477752
Remote Similarity	0.5773	NPC477756
Remote Similarity	0.5773	NPC477764
Remote Similarity	0.5755	NPC81006
Remote Similarity	0.5739	NPC189629
Remote Similarity	0.5729	NPC474928
Remote Similarity	0.5714	NPC477758
Remote Similarity	0.5714	NPC477760
Remote Similarity	0.5714	NPC477761
Remote Similarity	0.5714	NPC477759
Remote Similarity	0.5714	NPC477754
Remote Similarity	0.5701	NPC93630
Remote Similarity	0.5684	NPC17455
Remote Similarity	0.5664	NPC475603
Remote Similarity	0.5664	NPC61894
Remote Similarity	0.5659	NPC96080
Remote Similarity	0.5659	NPC208118
Remote Similarity	0.5659	NPC99905
Remote Similarity	0.563	NPC477198
Remote Similarity	0.5625	NPC475887
Remote Similarity	0.5607	NPC149908
Remote Similarity	0.5607	NPC31313
Remote Similarity	0.5607	NPC288415
Remote Similarity	0.5607	NPC45906

Drug Structure

NPD4838 OpenBabel08211705272D 44 46 0 0 1 0 0 0 0 0999 V2000 2.5428 -3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 -5.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -2.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 -3.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -3.9149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9332 -2.4468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2380 0.4894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5428 0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2380 -3.4255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3904 -0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8476 -1.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2380 -0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5428 -0.4894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6952 -0.9787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0856 -1.9574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.9787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6952 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7808 -1.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 0.9787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 0.9787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -4.8936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -1.4681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -1.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 0.8476 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 4.2380 -2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 -0.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6284 -2.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -0.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 0.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 1.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 1.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 0.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -5.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 -0.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -2.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -2.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 1.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 21 1 0 0 0 0 8 30 1 0 0 0 0 9 1 1 6 0 0 0 9 25 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 6 0 0 0 11 16 1 0 0 0 0 11 23 1 6 0 0 0 12 17 1 0 0 0 0 12 24 1 6 0 0 0 13 9 1 1 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 6 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 6 0 0 0 16 32 1 1 0 0 0 17 33 1 1 0 0 0 18 21 1 1 0 0 0 18 26 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 6 0 0 0 20 30 1 0 0 0 0 20 33 1 6 0 0 0 21 2 1 6 0 0 0 21 29 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001388
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6419933
ChEBI
CAS Number

Drug Properties

Molecular Weight	477.32
ALogP	-5.7693
MLogP	2.45
XLogP	-2.88
HDA	12
HBD	8
Rotatable Bonds	17
TPSA	199.73
RO5 Violation	2