NPASS drugs

Drug Information

Drug ID:	NPD2698
Drug Name:	Ribostamycin
Molecular Formula:	C17H34N4O10
Canonical SMILES:	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](CN)[C@@H]([C@H]([C@@H]2N)O)O)[C@H](N)C[C@@H]([C@H]1O)N
Standard InCHI:	InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13+,14-,15-,16+,17-/m0/s1
Standard InCHIKey:	NSKGQURZWSPSBC-NLZFXWNVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2698

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	100
0.1-0.2	5125
0.2-0.3	17198
0.3-0.4	6556
0.4-0.5	1586
0.5-0.6	251
0.6-0.7	38
0.7-0.8	17
0.8-0.85	6
0.85-0.9	1
0.9-0.95	3
0.95-1	9

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	NPC214376
High Similarity	0.9877	NPC313552
High Similarity	0.9759	NPC176381
High Similarity	0.9759	NPC195969
High Similarity	0.9518	NPC43850
High Similarity	0.9518	NPC123746
High Similarity	0.9518	NPC477060
High Similarity	0.9518	NPC314007
High Similarity	0.9518	NPC314408
High Similarity	0.9419	NPC315334
High Similarity	0.9383	NPC263058
High Similarity	0.9259	NPC315969
High Similarity	0.8778	NPC330590
Intermediate Similarity	0.8404	NPC315036
Intermediate Similarity	0.8333	NPC318258
Intermediate Similarity	0.8211	NPC471628
Intermediate Similarity	0.8211	NPC56298
Intermediate Similarity	0.802	NPC121479
Intermediate Similarity	0.802	NPC57436
Intermediate Similarity	0.7692	NPC306838
Intermediate Similarity	0.7531	NPC291650
Intermediate Similarity	0.7531	NPC322801
Intermediate Similarity	0.7531	NPC129100
Intermediate Similarity	0.75	NPC83248
Intermediate Similarity	0.75	NPC100204
Intermediate Similarity	0.7444	NPC165119
Intermediate Similarity	0.7426	NPC221148
Intermediate Similarity	0.7419	NPC470282
Intermediate Similarity	0.7386	NPC316807
Intermediate Similarity	0.7303	NPC70574
Intermediate Similarity	0.729	NPC241597
Intermediate Similarity	0.7232	NPC94319
Intermediate Similarity	0.7191	NPC98750
Intermediate Similarity	0.7143	NPC36927
Intermediate Similarity	0.7143	NPC271772
Intermediate Similarity	0.7113	NPC328646
Remote Similarity	0.6915	NPC253975
Remote Similarity	0.6915	NPC192025
Remote Similarity	0.6915	NPC125253
Remote Similarity	0.6848	NPC471420
Remote Similarity	0.6842	NPC83839
Remote Similarity	0.6667	NPC327753
Remote Similarity	0.6667	NPC327486
Remote Similarity	0.6667	NPC223174
Remote Similarity	0.6633	NPC470284
Remote Similarity	0.663	NPC150557
Remote Similarity	0.6574	NPC317534
Remote Similarity	0.6436	NPC208537
Remote Similarity	0.6436	NPC270005
Remote Similarity	0.6344	NPC314772
Remote Similarity	0.6344	NPC314968
Remote Similarity	0.6311	NPC470283
Remote Similarity	0.6265	NPC290179
Remote Similarity	0.6265	NPC34877
Remote Similarity	0.6235	NPC17455
Remote Similarity	0.6224	NPC476523
Remote Similarity	0.6218	NPC20035
Remote Similarity	0.6154	NPC474468
Remote Similarity	0.6147	NPC314398
Remote Similarity	0.6147	NPC239705
Remote Similarity	0.6147	NPC314413
Remote Similarity	0.6129	NPC244539
Remote Similarity	0.6126	NPC59589
Remote Similarity	0.6121	NPC313813
Remote Similarity	0.6091	NPC62845
Remote Similarity	0.6091	NPC189854
Remote Similarity	0.6091	NPC166242
Remote Similarity	0.6091	NPC322449
Remote Similarity	0.6091	NPC92874
Remote Similarity	0.6064	NPC313762
Remote Similarity	0.6049	NPC323361
Remote Similarity	0.6049	NPC130683
Remote Similarity	0.6036	NPC10897
Remote Similarity	0.6036	NPC325900
Remote Similarity	0.5963	NPC42320
Remote Similarity	0.5963	NPC188453
Remote Similarity	0.5952	NPC472025
Remote Similarity	0.593	NPC472026
Remote Similarity	0.5882	NPC317023
Remote Similarity	0.587	NPC137554
Remote Similarity	0.587	NPC255535
Remote Similarity	0.587	NPC476694
Remote Similarity	0.587	NPC28959
Remote Similarity	0.587	NPC299603
Remote Similarity	0.587	NPC476696
Remote Similarity	0.587	NPC476695
Remote Similarity	0.587	NPC285014
Remote Similarity	0.5854	NPC89145
Remote Similarity	0.5854	NPC67660
Remote Similarity	0.5854	NPC269166
Remote Similarity	0.5854	NPC145112
Remote Similarity	0.5854	NPC242073
Remote Similarity	0.5854	NPC157514
Remote Similarity	0.5854	NPC246558
Remote Similarity	0.5854	NPC107914
Remote Similarity	0.5854	NPC165198
Remote Similarity	0.5854	NPC58629
Remote Similarity	0.5843	NPC315980
Remote Similarity	0.581	NPC61894
Remote Similarity	0.581	NPC475603
Remote Similarity	0.5802	NPC326533
Remote Similarity	0.5783	NPC303727
Remote Similarity	0.5765	NPC219040
Remote Similarity	0.5761	NPC473710
Remote Similarity	0.5761	NPC475694
Remote Similarity	0.5752	NPC475918
Remote Similarity	0.5747	NPC477750
Remote Similarity	0.5747	NPC477762
Remote Similarity	0.5747	NPC477753
Remote Similarity	0.5747	NPC477763
Remote Similarity	0.5747	NPC477757
Remote Similarity	0.5747	NPC477755
Remote Similarity	0.5726	NPC68327
Remote Similarity	0.5726	NPC314306
Remote Similarity	0.5714	NPC471418
Remote Similarity	0.5682	NPC218150
Remote Similarity	0.5682	NPC22774
Remote Similarity	0.5682	NPC2432
Remote Similarity	0.5682	NPC306462
Remote Similarity	0.5682	NPC150680
Remote Similarity	0.5682	NPC69669
Remote Similarity	0.5679	NPC323574
Remote Similarity	0.5667	NPC77191
Remote Similarity	0.5667	NPC69798
Remote Similarity	0.5667	NPC473952
Remote Similarity	0.5667	NPC101746
Remote Similarity	0.5667	NPC116377
Remote Similarity	0.5652	NPC268922
Remote Similarity	0.5647	NPC148424
Remote Similarity	0.5647	NPC8979
Remote Similarity	0.5632	NPC143326
Remote Similarity	0.561	NPC23134
Remote Similarity	0.561	NPC233726
Remote Similarity	0.561	NPC124963

Drug Structure

NPD2698 OpenBabel08211702172D 45 47 0 0 1 0 0 0 0 0999 V2000 5.1344 1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 2.3566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1344 0.8878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7425 -1.0705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6552 0.7277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4385 -2.0497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4385 1.8670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7425 -2.0497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1656 1.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5905 -2.5392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7922 1.3721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2864 0.3983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4385 0.8878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4385 -1.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8945 0.3983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0465 -1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 3.3358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 0.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -2.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 1.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -2.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 2.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 -3.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 2.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 -0.5809 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 4.2864 -0.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -0.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -2.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 3.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 3.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8304 0.8878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 -0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -2.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -3.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 2.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 3.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -3.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 3.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -4.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 2.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 18 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 1 0 0 0 5 14 1 0 0 0 0 5 20 1 1 0 0 0 6 2 1 6 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 3 1 1 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 1 0 0 0 9 15 1 0 0 0 0 9 23 1 6 0 0 0 10 12 1 0 0 0 0 10 24 1 1 0 0 0 11 13 1 0 0 0 0 11 25 1 6 0 0 0 12 26 1 6 0 0 0 13 17 1 0 0 0 0 13 27 1 1 0 0 0 14 15 1 0 0 0 0 14 30 1 6 0 0 0 15 31 1 1 0 0 0 16 28 1 0 0 0 0 16 30 1 6 0 0 0 17 29 1 0 0 0 0 17 31 1 6 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001211
DrugBank	DB03615
ChEMBL	CHEMBL221572
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	45257
CAS Number	25546-65-0

Drug Properties

Molecular Weight	454.23
ALogP	-6.983
MLogP	1.79
XLogP	-4.814
HDA	14
HBD	10
Rotatable Bonds	16
TPSA	262.38
RO5 Violation	2