NPASS drugs

Drug Information

Drug ID:	NPD2690
Drug Name:	trospectomycin
Molecular Formula:	C17H30N2O7
Canonical SMILES:	CCCC[C@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](NC)[C@@H]([C@@H]([C@H]3O[C@]2(C(=O)C1)O)NC)O
Standard InCHI:	InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1
Standard InCHIKey:	KHAUBYTYGDOYRU-IRXASZMISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2690

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	123
0.1-0.2	2068
0.2-0.3	13514
0.3-0.4	11966
0.4-0.5	2829
0.5-0.6	337
0.6-0.7	30
0.7-0.8	21
0.8-0.85	1
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	0.9314	NPC221148
Intermediate Similarity	0.8131	NPC315036
Intermediate Similarity	0.7963	NPC56298
Intermediate Similarity	0.7963	NPC471628
Intermediate Similarity	0.7541	NPC94319
Intermediate Similarity	0.7429	NPC477060
Intermediate Similarity	0.7429	NPC43850
Intermediate Similarity	0.7429	NPC314408
Intermediate Similarity	0.7429	NPC314007
Intermediate Similarity	0.7429	NPC123746
Intermediate Similarity	0.7353	NPC315969
Intermediate Similarity	0.729	NPC195969
Intermediate Similarity	0.729	NPC176381
Intermediate Similarity	0.7282	NPC263058
Intermediate Similarity	0.717	NPC313552
Intermediate Similarity	0.7143	NPC192025
Intermediate Similarity	0.7143	NPC253975
Intermediate Similarity	0.7143	NPC125253
Intermediate Similarity	0.7117	NPC330590
Intermediate Similarity	0.7103	NPC214376
Intermediate Similarity	0.7091	NPC315334
Intermediate Similarity	0.7059	NPC57436
Intermediate Similarity	0.7059	NPC121479
Remote Similarity	0.6957	NPC188453
Remote Similarity	0.6957	NPC42320
Remote Similarity	0.6916	NPC83839
Remote Similarity	0.6857	NPC36927
Remote Similarity	0.6857	NPC271772
Remote Similarity	0.6852	NPC306838
Remote Similarity	0.6748	NPC241597
Remote Similarity	0.6667	NPC318258
Remote Similarity	0.6667	NPC137453
Remote Similarity	0.6667	NPC70574
Remote Similarity	0.6636	NPC165119
Remote Similarity	0.6571	NPC98750
Remote Similarity	0.6486	NPC470282
Remote Similarity	0.6471	NPC227622
Remote Similarity	0.6449	NPC471420
Remote Similarity	0.6429	NPC292345
Remote Similarity	0.6415	NPC150557
Remote Similarity	0.6404	NPC328646
Remote Similarity	0.6355	NPC83248
Remote Similarity	0.6355	NPC100204
Remote Similarity	0.6262	NPC316807
Remote Similarity	0.6261	NPC208537
Remote Similarity	0.6261	NPC270005
Remote Similarity	0.6212	NPC139857
Remote Similarity	0.6119	NPC75839
Remote Similarity	0.6119	NPC68327
Remote Similarity	0.609	NPC20035
Remote Similarity	0.6017	NPC470283
Remote Similarity	0.6	NPC470284
Remote Similarity	0.6	NPC313813
Remote Similarity	0.598	NPC322801
Remote Similarity	0.598	NPC291650
Remote Similarity	0.598	NPC129100
Remote Similarity	0.5917	NPC160066
Remote Similarity	0.5905	NPC476694
Remote Similarity	0.5905	NPC476696
Remote Similarity	0.5905	NPC306973
Remote Similarity	0.5905	NPC476695
Remote Similarity	0.5865	NPC268922
Remote Similarity	0.5833	NPC221196
Remote Similarity	0.5833	NPC39485
Remote Similarity	0.5821	NPC305261
Remote Similarity	0.5794	NPC208657
Remote Similarity	0.5769	NPC471418
Remote Similarity	0.5769	NPC314306
Remote Similarity	0.5769	NPC261750
Remote Similarity	0.5769	NPC1111
Remote Similarity	0.5748	NPC317534
Remote Similarity	0.5725	NPC28224
Remote Similarity	0.5704	NPC262050
Remote Similarity	0.5691	NPC474952
Remote Similarity	0.5669	NPC475918
Remote Similarity	0.5664	NPC120420
Remote Similarity	0.5664	NPC318142
Remote Similarity	0.566	NPC223174
Remote Similarity	0.566	NPC327486
Remote Similarity	0.566	NPC475694
Remote Similarity	0.566	NPC327753
Remote Similarity	0.566	NPC285003
Remote Similarity	0.566	NPC241265
Remote Similarity	0.566	NPC473710
Remote Similarity	0.5649	NPC60432
Remote Similarity	0.5648	NPC206823
Remote Similarity	0.5648	NPC163812
Remote Similarity	0.5639	NPC30196
Remote Similarity	0.563	NPC67917
Remote Similarity	0.563	NPC477515
Remote Similarity	0.563	NPC313802
Remote Similarity	0.563	NPC314268
Remote Similarity	0.5625	NPC99864
Remote Similarity	0.5603	NPC316205
Remote Similarity	0.5603	NPC309249
Remote Similarity	0.5603	NPC315387

Drug Structure

NPD2690 OpenBabel08211702172D 31 33 0 0 1 0 0 0 0 0999 V2000 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 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 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 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 0.8660 0.5000 0.0000 C 0 0 2 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 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 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 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 6 1 1 0 0 0 8 24 1 0 0 0 0 9 17 1 0 0 0 0 9 20 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 6 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 6 0 0 0 12 21 1 6 0 0 0 13 15 1 0 0 0 0 13 22 1 1 0 0 0 14 15 1 0 0 0 0 14 26 1 1 0 0 0 15 25 1 6 0 0 0 16 17 1 1 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 23 1 6 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004504
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	374.21
ALogP	-3.7217
MLogP	2.34
XLogP	-0.417
HDA	9
HBD	5
Rotatable Bonds	11
TPSA	129.51
RO5 Violation	0