NPASS drugs

Drug Information

Drug ID:	NPD4282
Drug Name:
Molecular Formula:	C20H41N5O7
Canonical SMILES:	CNC[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
Standard InCHI:	InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1
Standard InCHIKey:	DNYGXMICFMACRA-XHEDQWPISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4282

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	84
0.1-0.2	2917
0.2-0.3	16965
0.3-0.4	8418
0.4-0.5	2147
0.5-0.6	278
0.6-0.7	48
0.7-0.8	13
0.8-0.85	10
0.85-0.9	8
0.9-0.95	0
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	0.9783	NPC56298
High Similarity	0.9783	NPC471628
High Similarity	0.8958	NPC315036
High Similarity	0.8791	NPC314408
High Similarity	0.8791	NPC123746
High Similarity	0.8791	NPC314007
High Similarity	0.8791	NPC43850
High Similarity	0.8791	NPC477060
High Similarity	0.8602	NPC195969
High Similarity	0.8602	NPC176381
Intermediate Similarity	0.8476	NPC241597
Intermediate Similarity	0.8444	NPC263058
Intermediate Similarity	0.8387	NPC214376
Intermediate Similarity	0.8365	NPC57436
Intermediate Similarity	0.8365	NPC121479
Intermediate Similarity	0.8351	NPC330590
Intermediate Similarity	0.8333	NPC315334
Intermediate Similarity	0.8333	NPC315969
Intermediate Similarity	0.828	NPC313552
Intermediate Similarity	0.8137	NPC221148
Intermediate Similarity	0.7717	NPC318258
Intermediate Similarity	0.7565	NPC94319
Intermediate Similarity	0.7527	NPC70574
Intermediate Similarity	0.7526	NPC306838
Intermediate Similarity	0.7449	NPC470282
Intermediate Similarity	0.7419	NPC98750
Intermediate Similarity	0.7368	NPC36927
Intermediate Similarity	0.7368	NPC271772
Intermediate Similarity	0.7158	NPC83248
Intermediate Similarity	0.7158	NPC100204
Intermediate Similarity	0.7113	NPC165119
Intermediate Similarity	0.7083	NPC471420
Intermediate Similarity	0.7053	NPC316807
Remote Similarity	0.6875	NPC150557
Remote Similarity	0.6863	NPC470284
Remote Similarity	0.6833	NPC20035
Remote Similarity	0.6778	NPC322801
Remote Similarity	0.6778	NPC129100
Remote Similarity	0.6778	NPC291650
Remote Similarity	0.6667	NPC328646
Remote Similarity	0.6585	NPC75839
Remote Similarity	0.6585	NPC68327
Remote Similarity	0.6557	NPC139857
Remote Similarity	0.6542	NPC470283
Remote Similarity	0.6491	NPC317534
Remote Similarity	0.6383	NPC223174
Remote Similarity	0.6383	NPC327753
Remote Similarity	0.6383	NPC327486
Remote Similarity	0.6356	NPC314306
Remote Similarity	0.6355	NPC270005
Remote Similarity	0.6355	NPC208537
Remote Similarity	0.6348	NPC59589
Remote Similarity	0.6333	NPC313813
Remote Similarity	0.6316	NPC476695
Remote Similarity	0.6316	NPC476694
Remote Similarity	0.6316	NPC476696
Remote Similarity	0.6311	NPC192025
Remote Similarity	0.6311	NPC125253
Remote Similarity	0.6311	NPC253975
Remote Similarity	0.6311	NPC476523
Remote Similarity	0.6263	NPC314968
Remote Similarity	0.6263	NPC314772
Remote Similarity	0.625	NPC83839
Remote Similarity	0.6174	NPC92874
Remote Similarity	0.6174	NPC189854
Remote Similarity	0.6174	NPC166242
Remote Similarity	0.6174	NPC322449
Remote Similarity	0.6174	NPC62845
Remote Similarity	0.6162	NPC313762
Remote Similarity	0.6129	NPC315980
Remote Similarity	0.6121	NPC325900
Remote Similarity	0.6121	NPC10897
Remote Similarity	0.6105	NPC268922
Remote Similarity	0.6087	NPC314413
Remote Similarity	0.6087	NPC55336
Remote Similarity	0.6087	NPC314398
Remote Similarity	0.6087	NPC239705
Remote Similarity	0.6068	NPC315426
Remote Similarity	0.6061	NPC244539
Remote Similarity	0.6	NPC471418
Remote Similarity	0.6	NPC227622
Remote Similarity	0.5985	NPC262050
Remote Similarity	0.5978	NPC2432
Remote Similarity	0.5978	NPC150680
Remote Similarity	0.5978	NPC69669
Remote Similarity	0.5978	NPC306462
Remote Similarity	0.5978	NPC22774
Remote Similarity	0.5978	NPC218150
Remote Similarity	0.5957	NPC286851
Remote Similarity	0.5957	NPC303798
Remote Similarity	0.5918	NPC474468
Remote Similarity	0.5913	NPC42320
Remote Similarity	0.5913	NPC188453
Remote Similarity	0.5878	NPC476967
Remote Similarity	0.5876	NPC475694
Remote Similarity	0.5876	NPC473710
Remote Similarity	0.5852	NPC297058
Remote Similarity	0.5851	NPC142290
Remote Similarity	0.5851	NPC75435
Remote Similarity	0.5851	NPC198341
Remote Similarity	0.5851	NPC471780
Remote Similarity	0.5851	NPC471892
Remote Similarity	0.5851	NPC223386
Remote Similarity	0.5816	NPC137554
Remote Similarity	0.5816	NPC299603
Remote Similarity	0.5816	NPC255535
Remote Similarity	0.5816	NPC285014
Remote Similarity	0.5816	NPC28959
Remote Similarity	0.5798	NPC137453
Remote Similarity	0.5714	NPC475918
Remote Similarity	0.5702	NPC313821
Remote Similarity	0.5692	NPC296686
Remote Similarity	0.569	NPC225978
Remote Similarity	0.569	NPC271207
Remote Similarity	0.569	NPC206711
Remote Similarity	0.569	NPC255175
Remote Similarity	0.5667	NPC313272
Remote Similarity	0.5667	NPC319537
Remote Similarity	0.5652	NPC143809
Remote Similarity	0.5652	NPC290106
Remote Similarity	0.5652	NPC193593
Remote Similarity	0.5652	NPC76726
Remote Similarity	0.5635	NPC39485
Remote Similarity	0.5635	NPC221196
Remote Similarity	0.5625	NPC69798
Remote Similarity	0.5625	NPC473952
Remote Similarity	0.5625	NPC101746
Remote Similarity	0.5625	NPC77191
Remote Similarity	0.5625	NPC116377
Remote Similarity	0.5603	NPC315170
Remote Similarity	0.56	NPC259586

Drug Structure

NPD4282 OpenBabel08211704332D 43 45 0 0 1 0 0 0 0 0999 V2000 1.9476 -0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 5.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 3.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9304 2.4457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2360 -0.4891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5416 -0.4891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3888 0.9783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8472 1.4674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2360 0.4891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5416 0.4891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6944 0.9783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0832 1.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6944 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7776 1.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 -0.9783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -0.9783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 4.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 1.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 1.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 2.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 0.5955 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 -4.2360 2.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 0.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 1.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 0.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6248 2.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 -0.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 -1.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -1.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -0.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 5.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 0.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 2.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 2.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 0.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 24 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 9 7 1 1 0 0 0 9 30 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 6 0 0 0 11 15 1 0 0 0 0 11 22 1 6 0 0 0 12 16 1 0 0 0 0 12 23 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 6 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 6 0 0 0 15 31 1 1 0 0 0 16 32 1 1 0 0 0 17 20 1 1 0 0 0 17 25 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 6 0 0 0 19 29 1 0 0 0 0 19 32 1 6 0 0 0 20 1 1 6 0 0 0 20 28 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 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 M END $$$$

External Identifiers

TTD	DNAP001579
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	171808
ChEBI
CAS Number

Drug Properties

Molecular Weight	463.30
ALogP	-5.7586
MLogP	2.34
XLogP	-3.34
HDA	12
HBD	8
Rotatable Bonds	16
TPSA	199.73
RO5 Violation	2