NPASS drugs

Drug Information

Drug ID:	NPD6436
Drug Name:	Plazomicin
Molecular Formula:	C25H48N6O10
Canonical SMILES:	NCC[C@@H](C(=N[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)CNCCO)O)O
Standard InCHI:	InChI=1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1
Standard InCHIKey:	IYDYFVUFSPQPPV-PEXOCOHZSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6436

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	80
0.1-0.2	676
0.2-0.3	8984
0.3-0.4	16183
0.4-0.5	4511
0.5-0.6	354
0.6-0.7	89
0.7-0.8	12
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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	0.9286	NPC241597
Intermediate Similarity	0.7739	NPC56298
Intermediate Similarity	0.7739	NPC471628
Intermediate Similarity	0.7699	NPC330590
Intermediate Similarity	0.75	NPC20035
Intermediate Similarity	0.7288	NPC315036
Intermediate Similarity	0.7177	NPC121479
Intermediate Similarity	0.7177	NPC57436
Intermediate Similarity	0.708	NPC43850
Intermediate Similarity	0.708	NPC314007
Intermediate Similarity	0.708	NPC123746
Intermediate Similarity	0.708	NPC314408
Intermediate Similarity	0.708	NPC477060
Remote Similarity	0.6967	NPC55336
Remote Similarity	0.6957	NPC176381
Remote Similarity	0.6957	NPC195969
Remote Similarity	0.6935	NPC315426
Remote Similarity	0.693	NPC214376
Remote Similarity	0.6929	NPC314306
Remote Similarity	0.6855	NPC475918
Remote Similarity	0.6842	NPC313552
Remote Similarity	0.6838	NPC475603
Remote Similarity	0.6838	NPC61894
Remote Similarity	0.6786	NPC263058
Remote Similarity	0.678	NPC315334
Remote Similarity	0.6748	NPC477198
Remote Similarity	0.6696	NPC315969
Remote Similarity	0.6593	NPC94319
Remote Similarity	0.656	NPC221148
Remote Similarity	0.6515	NPC313813
Remote Similarity	0.6449	NPC315058
Remote Similarity	0.6446	NPC3568
Remote Similarity	0.6446	NPC262312
Remote Similarity	0.6446	NPC17290
Remote Similarity	0.6446	NPC35269
Remote Similarity	0.6446	NPC70323
Remote Similarity	0.6446	NPC256570
Remote Similarity	0.6446	NPC192066
Remote Similarity	0.6446	NPC23454
Remote Similarity	0.6429	NPC313962
Remote Similarity	0.6417	NPC111567
Remote Similarity	0.6417	NPC186840
Remote Similarity	0.6417	NPC475125
Remote Similarity	0.6417	NPC473581
Remote Similarity	0.6417	NPC182632
Remote Similarity	0.6417	NPC15851
Remote Similarity	0.6417	NPC309898
Remote Similarity	0.6417	NPC473604
Remote Similarity	0.6417	NPC282705
Remote Similarity	0.6417	NPC473950
Remote Similarity	0.6417	NPC263545
Remote Similarity	0.6406	NPC319537
Remote Similarity	0.6406	NPC313272
Remote Similarity	0.6371	NPC315170
Remote Similarity	0.6341	NPC8098
Remote Similarity	0.6341	NPC197294
Remote Similarity	0.6341	NPC183449
Remote Similarity	0.6341	NPC45313
Remote Similarity	0.6333	NPC139782
Remote Similarity	0.6333	NPC43074
Remote Similarity	0.6333	NPC74672
Remote Similarity	0.6333	NPC209047
Remote Similarity	0.6333	NPC242503
Remote Similarity	0.632	NPC225978
Remote Similarity	0.632	NPC255175
Remote Similarity	0.632	NPC271207
Remote Similarity	0.632	NPC206711
Remote Similarity	0.6311	NPC282088
Remote Similarity	0.6311	NPC157353
Remote Similarity	0.6311	NPC158445
Remote Similarity	0.6311	NPC54961
Remote Similarity	0.6311	NPC156782
Remote Similarity	0.6283	NPC316807
Remote Similarity	0.6271	NPC306838
Remote Similarity	0.6232	NPC469943
Remote Similarity	0.6232	NPC471262
Remote Similarity	0.6228	NPC318258
Remote Similarity	0.6228	NPC70574
Remote Similarity	0.621	NPC189629
Remote Similarity	0.6167	NPC470284
Remote Similarity	0.6164	NPC297058
Remote Similarity	0.6148	NPC328646
Remote Similarity	0.614	NPC98750
Remote Similarity	0.6121	NPC36927
Remote Similarity	0.6121	NPC271772
Remote Similarity	0.6102	NPC476523
Remote Similarity	0.6099	NPC471263
Remote Similarity	0.6087	NPC100204
Remote Similarity	0.6087	NPC83248
Remote Similarity	0.6083	NPC470282
Remote Similarity	0.6076	NPC477398
Remote Similarity	0.6068	NPC165119
Remote Similarity	0.6032	NPC475646
Remote Similarity	0.6028	NPC296686
Remote Similarity	0.6016	NPC270005
Remote Similarity	0.6016	NPC208537
Remote Similarity	0.6	NPC475472
Remote Similarity	0.6	NPC322449
Remote Similarity	0.6	NPC189854
Remote Similarity	0.6	NPC62845
Remote Similarity	0.6	NPC166242
Remote Similarity	0.6	NPC92874
Remote Similarity	0.5975	NPC476741
Remote Similarity	0.5959	NPC73829
Remote Similarity	0.5959	NPC119794
Remote Similarity	0.5957	NPC471255
Remote Similarity	0.5954	NPC325900
Remote Similarity	0.5954	NPC201128
Remote Similarity	0.5954	NPC10897
Remote Similarity	0.5952	NPC475503
Remote Similarity	0.5923	NPC314398
Remote Similarity	0.5923	NPC239705
Remote Similarity	0.5923	NPC314413
Remote Similarity	0.5921	NPC304299
Remote Similarity	0.5921	NPC247776
Remote Similarity	0.5921	NPC475266
Remote Similarity	0.5921	NPC309450
Remote Similarity	0.5921	NPC475278
Remote Similarity	0.592	NPC470283
Remote Similarity	0.5918	NPC76999
Remote Similarity	0.5912	NPC476742
Remote Similarity	0.5903	NPC163783
Remote Similarity	0.5897	NPC471420
Remote Similarity	0.589	NPC25455
Remote Similarity	0.589	NPC15249
Remote Similarity	0.589	NPC139585
Remote Similarity	0.5882	NPC69176
Remote Similarity	0.5882	NPC141669
Remote Similarity	0.5882	NPC284625
Remote Similarity	0.5878	NPC280941
Remote Similarity	0.5878	NPC235772
Remote Similarity	0.5878	NPC75318
Remote Similarity	0.5852	NPC29501
Remote Similarity	0.585	NPC122819
Remote Similarity	0.5839	NPC145899
Remote Similarity	0.5828	NPC180770
Remote Similarity	0.5817	NPC71866
Remote Similarity	0.5811	NPC147753
Remote Similarity	0.5811	NPC150057
Remote Similarity	0.5809	NPC478024
Remote Similarity	0.5789	NPC59589
Remote Similarity	0.5786	NPC476744
Remote Similarity	0.5772	NPC471256
Remote Similarity	0.5762	NPC243680
Remote Similarity	0.5762	NPC200788
Remote Similarity	0.5752	NPC162910
Remote Similarity	0.5743	NPC314361
Remote Similarity	0.5742	NPC214821
Remote Similarity	0.5742	NPC298067
Remote Similarity	0.5726	NPC150557
Remote Similarity	0.5724	NPC302276
Remote Similarity	0.5723	NPC476743
Remote Similarity	0.5714	NPC327486
Remote Similarity	0.5714	NPC475584
Remote Similarity	0.5714	NPC475152
Remote Similarity	0.5714	NPC223174
Remote Similarity	0.5714	NPC475394
Remote Similarity	0.5714	NPC327753
Remote Similarity	0.5705	NPC477072
Remote Similarity	0.5696	NPC298005
Remote Similarity	0.5696	NPC36463
Remote Similarity	0.5694	NPC68327
Remote Similarity	0.5686	NPC210729
Remote Similarity	0.5686	NPC82931
Remote Similarity	0.5686	NPC315210
Remote Similarity	0.5686	NPC172365
Remote Similarity	0.5686	NPC315848
Remote Similarity	0.5677	NPC298469
Remote Similarity	0.5677	NPC475892
Remote Similarity	0.5677	NPC193579
Remote Similarity	0.5669	NPC61717
Remote Similarity	0.5669	NPC244380
Remote Similarity	0.5664	NPC478138
Remote Similarity	0.5658	NPC287885
Remote Similarity	0.5655	NPC237286
Remote Similarity	0.5639	NPC74035
Remote Similarity	0.563	NPC475150
Remote Similarity	0.5625	NPC471635
Remote Similarity	0.5625	NPC476261
Remote Similarity	0.5625	NPC25033
Remote Similarity	0.5625	NPC470382
Remote Similarity	0.5625	NPC119225
Remote Similarity	0.5621	NPC265908
Remote Similarity	0.562	NPC228638

Drug Structure

NPD6436 OpenBabel08211709092D 55 57 0 0 1 0 0 0 0 0999 V2000 -1.9909 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 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 3.4641 -1.0000 0.0000 C 0 0 2 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 -1.7321 -1.0000 0.0000 C 0 0 2 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 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 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 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -0.6088 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 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 4.3301 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 -0.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 25 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 23 1 0 0 0 0 13 27 1 6 0 0 0 14 19 1 0 0 0 0 14 28 1 6 0 0 0 15 20 1 0 0 0 0 15 31 1 6 0 0 0 16 5 1 1 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 6 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 6 0 0 0 19 40 1 1 0 0 0 20 41 1 1 0 0 0 21 25 1 1 0 0 0 21 29 1 0 0 0 0 22 31 2 3 0 0 0 22 36 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 6 0 0 0 24 38 1 0 0 0 0 24 41 1 6 0 0 0 25 1 1 6 0 0 0 25 37 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003635
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	42613186
ChEBI
CAS Number

Drug Properties

Molecular Weight	592.34
ALogP	-6.4825
MLogP	2.45
XLogP	-4.539
HDA	16
HBD	11
Rotatable Bonds	24
TPSA	272.78
RO5 Violation	3