Ac-GF-Tic-Oic-GK-Tic-Oic-GF-Tic-Oic-GK-Tic-KKK-CONH2

ID: ALA1255642

Chembl Id: CHEMBL1255642

PubChem CID: 52948957

Max Phase: Preclinical

Molecular Formula: C125H170N24O19

Molecular Weight: 2312.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N2C[C@@H](C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N3Cc4ccccc4C[C@H]3C(=O)N3C[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4Cc5ccccc5C[C@H]4C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C4CCCCC43)C3CCCCC32)C2CCCCC21

Standard InChI:  InChI=1S/C125H170N24O19/c1-77(150)132-66-108(151)138-99(60-78-32-4-2-5-33-78)121(164)145-72-86-42-14-10-38-82(86)64-106(145)124(167)148-76-92(89-45-18-20-53-102(89)148)114(157)134-68-110(153)137-98(51-26-31-59-130)120(163)144-71-85-41-13-9-37-81(85)63-105(144)123(166)147-74-93(90-46-16-19-52-101(90)147)115(158)135-69-111(154)139-100(61-79-34-6-3-7-35-79)122(165)146-73-87-43-15-11-39-83(87)65-107(146)125(168)149-75-91(88-44-17-21-54-103(88)149)113(156)133-67-109(152)136-97(50-25-30-58-129)119(162)143-70-84-40-12-8-36-80(84)62-104(143)118(161)142-96(49-24-29-57-128)117(160)141-95(48-23-28-56-127)116(159)140-94(112(131)155)47-22-27-55-126/h2-15,32-43,88-107H,16-31,44-76,126-130H2,1H3,(H2,131,155)(H,132,150)(H,133,156)(H,134,157)(H,135,158)(H,136,152)(H,137,153)(H,138,151)(H,139,154)(H,140,159)(H,141,160)(H,142,161)/t88?,89?,90?,91-,92-,93-,94+,95+,96+,97+,98+,99+,100+,101?,102?,103?,104+,105+,106+,107+/m1/s1

Standard InChI Key:  GHDKMDHBFZSSBG-BBMLSXATSA-N

Alternative Forms

1. Parent:

   

   ALA1255642

   (3S)-2-[(2S)-2-[[2-[[(3S)-1-[(3S)-2-[(2S)-2-[[2-[[(3S)-1-[(3S)-2-[(2S)-2-[[2-[[(3S)-1-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carbonyl]amino]acetyl]amino]-6-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2312.88

Molecular Weight (Monoisotopic): 2311.3074

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References

1. 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