Murepavadin

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Also known as: 944252-63-5, Murepavadin [inn], Pol7080, Ro7033877, 0d02gry87z, Ro-7033877

Molecular Formula

C₇₃H₁₁₂N₂₂O₁₆

Molecular Weight

1553.8 g/mol

InChI Key

RIDRXGOBXZLKHZ-NZUANIILSA-N

FDA UNII

0D02GRY87Z

Murepavadin is under investigation in clinical trial NCT02110459 (Pharmacokinetics and Safety of POL7080 in Patients With Renal Impairment).

1 2D Structure

Murepavadin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-15,18,24,27,33-pentakis(2-aminoethyl)-30-(3-aminopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone

2.1.2 InChI

InChI=1S/C73H112N22O16/c1-5-38(2)58-70(108)88-52(24-30-79)65(103)83-47(17-10-25-74)62(100)85-49(21-27-76)63(101)86-51(23-29-78)66(104)89-53(33-41-35-80-45-15-8-6-13-43(41)45)67(105)87-50(22-28-77)64(102)84-48(20-26-75)61(99)82-39(3)60(98)91-55(37-96)72(110)95-32-12-19-57(95)73(111)94-31-11-18-56(94)69(107)93-59(40(4)97)71(109)90-54(68(106)92-58)34-42-36-81-46-16-9-7-14-44(42)46/h6-9,13-16,35-36,38-40,47-59,80-81,96-97H,5,10-12,17-34,37,74-79H2,1-4H3,(H,82,99)(H,83,103)(H,84,102)(H,85,100)(H,86,101)(H,87,105)(H,88,108)(H,89,104)(H,90,109)(H,91,98)(H,92,106)(H,93,107)/t38-,39-,40+,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-/m0/s1

2.1.3 InChI Key

RIDRXGOBXZLKHZ-NZUANIILSA-N

2.1.4 Canonical SMILES

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CC4=CNC5=CC=CC=C54)C(C)O)CO)C)CCN)CCN)CC6=CNC7=CC=CC=C76)CCN)CCN)CCCN)CCN

2.1.5 Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CNC5=CC=CC=C54)[C@@H](C)O)CO)C)CCN)CCN)CC6=CNC7=CC=CC=C76)CCN)CCN)CCCN)CCN

2.2 Other Identifiers

2.2.1 UNII

0D02GRY87Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cyclo(-l-threonyl-l-tryptophanyl-l-isoleucyl-l-2,4-diaminobutyryl-l-ornithyl-d-2,4-diaminobutyryl-l-2,4-diaminobutyryl-l-tryptophanyl-l-2,4-diaminobutyryl-l-2,4-diaminobutyryl-l-alanyl-l-seryl-d-prolyl-l-prolyl), Acetate Salt

2. Pol7080

2.3.2 Depositor-Supplied Synonyms

1. 944252-63-5

2. Murepavadin [inn]

3. Pol7080

4. Ro7033877

5. 0d02gry87z

6. Ro-7033877

7. Pol-7080

8. Cyclo(l-alanyl-l-seryl-d-prolyl-l-prolyl-l-threonyl-l-tryptophyl-l-isoleucyl-(2s)-2,4-diaminobutanoyl-l-ornithyl-(2r)-2,4-diaminobutanoyl-(2s)-2,4-diaminobutanoyl-l-tryptophyl-(2s)-2,4-diaminobutanoyl-(2s)-2,4-diaminobutanoyl)

9. Unii-0d02gry87z

10. Murepavadin (usan/inn)

11. Murepavadin [usan:inn]

12. Murepavadin [usan]

13. Murepavadin [who-dd]

14. Chembl3946483

15. Gtpl10832

16. Ex-a4063

17. Rg7929

18. Akos037648482

19. Db14777

20. Rg-7929

21. Bs-14122

22. D10957

23. D80443

24. Q27236621

2.4 Create Date

2015-08-03

3 Chemical and Physical Properties

Molecular Formula	C₇₃H₁₁₂N₂₂O₁₆
Molecular Weight	1553.8 g/mol
XLogP3	-4.1
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	21
Exact Mass	1552.86266557 g/mol
Monoisotopic Mass	1552.86266557 g/mol
Topological Polar Surface Area	618 Å²
Heavy Atom Count	111
Formal Charge	0
Complexity	3200
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1