NPASS drugs

Drug Information

Drug ID:	NPD4830
Drug Name:	Netilmicin Sulfate
Molecular Formula:	C21H41N5O7.H2O4S
Canonical SMILES:	OS(=O)(=O)O.CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CN
Standard InCHI:	InChI=1S/C21H41N5O7.H2O4S/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;1-5(2,3)4/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;(H2,1,2,3,4)/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+;/m1./s1
Standard InCHIKey:	PQHZSWZPVGHDEZ-UIQTUGNFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4830

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	75
0.1-0.2	602
0.2-0.3	7861
0.3-0.4	16662
0.4-0.5	5126
0.5-0.6	510
0.6-0.7	33
0.7-0.8	18
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	0.9811	NPC241597
Intermediate Similarity	0.8165	NPC56298
Intermediate Similarity	0.8165	NPC471628
Intermediate Similarity	0.7869	NPC20035
Intermediate Similarity	0.7522	NPC315036
Intermediate Similarity	0.7395	NPC57436
Intermediate Similarity	0.7395	NPC121479
Intermediate Similarity	0.7315	NPC123746
Intermediate Similarity	0.7315	NPC314007
Intermediate Similarity	0.7315	NPC314408
Intermediate Similarity	0.7315	NPC43850
Intermediate Similarity	0.7315	NPC477060
Intermediate Similarity	0.7182	NPC176381
Intermediate Similarity	0.7182	NPC195969
Intermediate Similarity	0.717	NPC263058
Intermediate Similarity	0.7156	NPC214376
Intermediate Similarity	0.7131	NPC314306
Intermediate Similarity	0.7075	NPC315969
Intermediate Similarity	0.7064	NPC313552
Intermediate Similarity	0.7034	NPC221148
Intermediate Similarity	0.7018	NPC330590
Remote Similarity	0.6991	NPC315334
Remote Similarity	0.6769	NPC94319
Remote Similarity	0.675	NPC55336
Remote Similarity	0.6721	NPC319537
Remote Similarity	0.6721	NPC315426
Remote Similarity	0.6721	NPC313272
Remote Similarity	0.6695	NPC315170
Remote Similarity	0.646	NPC306838
Remote Similarity	0.6429	NPC297058
Remote Similarity	0.6422	NPC318258
Remote Similarity	0.6422	NPC70574
Remote Similarity	0.6371	NPC475918
Remote Similarity	0.633	NPC98750
Remote Similarity	0.6308	NPC313813
Remote Similarity	0.6306	NPC36927
Remote Similarity	0.6306	NPC271772
Remote Similarity	0.6296	NPC296686
Remote Similarity	0.6273	NPC83248
Remote Similarity	0.6273	NPC100204
Remote Similarity	0.6269	NPC471262
Remote Similarity	0.6261	NPC470282
Remote Similarity	0.625	NPC165119
Remote Similarity	0.6186	NPC61894
Remote Similarity	0.6186	NPC475603
Remote Similarity	0.6131	NPC471263
Remote Similarity	0.6129	NPC477198
Remote Similarity	0.6071	NPC471420
Remote Similarity	0.6043	NPC163783
Remote Similarity	0.6029	NPC469943
Remote Similarity	0.6028	NPC25455
Remote Similarity	0.6028	NPC15249
Remote Similarity	0.6014	NPC315058
Remote Similarity	0.6	NPC313962
Remote Similarity	0.5986	NPC122819
Remote Similarity	0.5985	NPC471255
Remote Similarity	0.5944	NPC150057
Remote Similarity	0.5944	NPC147753
Remote Similarity	0.5912	NPC478138
Remote Similarity	0.5903	NPC471256
Remote Similarity	0.5902	NPC470382
Remote Similarity	0.5902	NPC25033
Remote Similarity	0.5902	NPC119225
Remote Similarity	0.5902	NPC476261
Remote Similarity	0.5902	NPC471635
Remote Similarity	0.5893	NPC316807
Remote Similarity	0.5893	NPC150557
Remote Similarity	0.5833	NPC74672
Remote Similarity	0.5833	NPC242503
Remote Similarity	0.5833	NPC1111
Remote Similarity	0.5833	NPC139782
Remote Similarity	0.5833	NPC261750
Remote Similarity	0.5833	NPC209047
Remote Similarity	0.5833	NPC43074
Remote Similarity	0.5827	NPC68327
Remote Similarity	0.5827	NPC75839
Remote Similarity	0.582	NPC3568
Remote Similarity	0.582	NPC192066
Remote Similarity	0.582	NPC17290
Remote Similarity	0.582	NPC23454
Remote Similarity	0.582	NPC262312
Remote Similarity	0.582	NPC35269
Remote Similarity	0.582	NPC256570
Remote Similarity	0.582	NPC70323
Remote Similarity	0.5798	NPC470284
Remote Similarity	0.5797	NPC139857
Remote Similarity	0.5785	NPC263545
Remote Similarity	0.5785	NPC282705
Remote Similarity	0.5785	NPC186840
Remote Similarity	0.5785	NPC473950
Remote Similarity	0.5785	NPC475125
Remote Similarity	0.5785	NPC182632
Remote Similarity	0.5785	NPC473604
Remote Similarity	0.5785	NPC473581
Remote Similarity	0.5785	NPC15851
Remote Similarity	0.5785	NPC328646
Remote Similarity	0.5785	NPC111567
Remote Similarity	0.5785	NPC309898
Remote Similarity	0.5782	NPC287885
Remote Similarity	0.5755	NPC322801
Remote Similarity	0.5755	NPC129100
Remote Similarity	0.5755	NPC291650
Remote Similarity	0.5733	NPC304299
Remote Similarity	0.5733	NPC247776
Remote Similarity	0.5733	NPC475278
Remote Similarity	0.5733	NPC475266
Remote Similarity	0.5733	NPC309450
Remote Similarity	0.5726	NPC8098
Remote Similarity	0.5726	NPC45313
Remote Similarity	0.5726	NPC197294
Remote Similarity	0.5726	NPC183449
Remote Similarity	0.5714	NPC313333
Remote Similarity	0.5714	NPC271207
Remote Similarity	0.5714	NPC255175
Remote Similarity	0.5714	NPC313342
Remote Similarity	0.5714	NPC314451
Remote Similarity	0.5714	NPC314512
Remote Similarity	0.5714	NPC206711
Remote Similarity	0.5714	NPC225978
Remote Similarity	0.5714	NPC60432
Remote Similarity	0.5704	NPC30196
Remote Similarity	0.5696	NPC477398
Remote Similarity	0.5694	NPC139585
Remote Similarity	0.5694	NPC475472
Remote Similarity	0.5693	NPC67917
Remote Similarity	0.5693	NPC477515
Remote Similarity	0.5693	NPC314268
Remote Similarity	0.5693	NPC313802
Remote Similarity	0.5692	NPC317534
Remote Similarity	0.5691	NPC282088
Remote Similarity	0.5691	NPC158445
Remote Similarity	0.5691	NPC156782
Remote Similarity	0.5691	NPC157353
Remote Similarity	0.5691	NPC54961
Remote Similarity	0.569	NPC20072
Remote Similarity	0.5678	NPC73166
Remote Similarity	0.5664	NPC315387
Remote Similarity	0.5664	NPC316205
Remote Similarity	0.5662	NPC6531
Remote Similarity	0.5659	NPC477000
Remote Similarity	0.5659	NPC92874
Remote Similarity	0.5659	NPC322449
Remote Similarity	0.5659	NPC62845
Remote Similarity	0.5659	NPC166242
Remote Similarity	0.5659	NPC477001
Remote Similarity	0.5659	NPC189854
Remote Similarity	0.5655	NPC73829
Remote Similarity	0.5655	NPC119794
Remote Similarity	0.5652	NPC100697
Remote Similarity	0.5634	NPC314282
Remote Similarity	0.5629	NPC71866
Remote Similarity	0.5625	NPC3094
Remote Similarity	0.5625	NPC251884
Remote Similarity	0.5616	NPC76999
Remote Similarity	0.5615	NPC10897
Remote Similarity	0.5615	NPC325900
Remote Similarity	0.5603	NPC471087
Remote Similarity	0.5603	NPC477985
Remote Similarity	0.5603	NPC326386
Remote Similarity	0.56	NPC189629

Drug Structure

NPD4830 OpenBabel08211705272D 51 52 0 0 1 0 0 0 0 0999 V2000 2.1952 -5.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -7.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 -8.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -5.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1284 -3.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1284 -2.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -2.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 -5.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 -3.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 -1.9681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0428 -2.4574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1952 -3.9255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8904 -3.9255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8904 -6.8617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8904 -2.9468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0428 -4.4149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7380 -7.3511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4332 -2.4574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8904 -5.8830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5856 -6.8617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1284 -5.3936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 -0.9894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -1.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -8.3298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -4.4149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -4.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -7.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 -6.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -5.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 -3.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 -1.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -5.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9760 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9760 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9760 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9760 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9760 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9760 -4.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1284 -6.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1284 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 -0.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -0.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 -8.8191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 -3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -8.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 -7.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4760 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8420 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 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 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 21 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 6 0 0 0 12 16 1 0 0 0 0 12 24 1 6 0 0 0 13 17 1 0 0 0 0 13 26 1 6 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 1 0 0 0 16 32 1 1 0 0 0 17 33 1 1 0 0 0 18 21 1 6 0 0 0 18 25 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 1 0 0 0 21 2 1 1 0 0 0 21 29 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 34 38 1 0 0 0 0 34 50 1 0 0 0 0 35 38 1 0 0 0 0 35 51 1 0 0 0 0 36 38 2 0 0 0 0 37 38 2 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	475.30
ALogP	-4.6052
MLogP	2.45
XLogP	-2.815
HDA	12
HBD	8
Rotatable Bonds	17
TPSA	199.73
RO5 Violation	2