Ac-betaAla-Fpa-Tic-Oic-betaAla-Dpr-Tic-Oic-betaAla-Fpa-Tic-Oic-betaAla-Dpr-Tic-Dpr-Dpr-Dpr-Dpr-CONH2

ID: ALA3085542

Chembl Id: CHEMBL3085542

PubChem CID: 76327938

Max Phase: Preclinical

Molecular Formula: C117H152F2N26O20

Molecular Weight: 2280.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(N)=O

Standard InChI:  InChI=1S/C117H152F2N26O20/c1-65(146)127-42-38-96(147)131-84(46-66-30-34-79(118)35-31-66)111(159)140-59-73-21-7-3-17-69(73)49-93(140)115(163)143-62-76-24-11-14-28-82(76)101(143)110(158)130-45-41-99(150)134-91(57-125)114(162)142-61-75-23-9-5-19-71(75)51-95(142)117(165)145-64-78-26-12-15-29-83(78)102(145)108(156)128-43-39-97(148)132-85(47-67-32-36-80(119)37-33-67)112(160)141-60-74-22-8-4-18-70(74)50-94(141)116(164)144-63-77-25-10-13-27-81(77)100(144)109(157)129-44-40-98(149)133-90(56-124)113(161)139-58-72-20-6-2-16-68(72)48-92(139)107(155)138-89(55-123)106(154)137-88(54-122)105(153)136-87(53-121)104(152)135-86(52-120)103(126)151/h2-9,16-23,30-37,76-78,81-95,100-102H,10-15,24-29,38-64,120-125H2,1H3,(H2,126,151)(H,127,146)(H,128,156)(H,129,157)(H,130,158)(H,131,147)(H,132,148)(H,133,149)(H,134,150)(H,135,152)(H,136,153)(H,137,154)(H,138,155)/t76?,77?,78?,81?,82?,83?,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,100-,101-,102-/m0/s1

Standard InChI Key:  BKMRYDMTVCYKTF-PBBMXGOVSA-N

Alternative Forms

1. Parent:

   

   ALA3085542

   (3S)-2-[(2S)-2-[3-[[(1S)-2-[(3S)-2-[(2S)-2-[3-[[(1S)-2-[(3S)-2-[(2S)-2-[3-[[(1S)-2-[(3S)-2-[(2S)-2-(3-acetamidopropanoylamino)-3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propa

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2280.66

Molecular Weight (Monoisotopic): 2279.1644

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References

1. Hicks RP, Bhonsle JB, Venugopal D, Koser BW, Magill AJ..  (2007)  De novo design of selective antibiotic peptides by incorporation of unnatural amino acids.,  50  (13): [PMID:17547385] [10.1021/jm061489v]

2. Venugopal D, Klapper D, Srouji AH, Bhonsle JB, Borschel R, Mueller A, Russell AL, Williams BC, Hicks RP..  (2010)  Novel antimicrobial peptides that exhibit activity against select agents and other drug resistant bacteria.,  18  (14): [PMID:20558071] [10.1016/j.bmc.2010.05.065]

Source

Source(1):

• Scientific Literature