2-[(2S)-2-[[2-[[1-[2-[(2S)-2-[[2-[[1-[2-[(2S)-2-[[2-[[1-[2-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetyl]amino]-6-amino-hexanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetyl]amino]-6-amino-hexanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

ID: ALA2370143

Chembl Id: CHEMBL2370143

PubChem CID: 73350056

Max Phase: Preclinical

Molecular Formula: C131H182N26O20

Molecular Weight: 2441.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCc2ccccc2[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCc2ccccc2[C@H]1C(N)=O

Standard InChI:  InChI=1S/C131H182N26O20/c1-81(158)143-96(50-23-29-63-133)119(165)149-98(52-25-31-65-135)121(167)150-97(51-24-30-64-134)120(166)148-95(49-22-28-62-132)118(164)139-77-111(161)146-101(72-82-34-4-2-5-35-82)127(173)153-70-60-86-40-10-17-47-93(86)115(153)130(176)157-105-57-21-14-44-90(105)75-107(157)123(169)141-79-110(160)145-100(54-27-33-67-137)126(172)152-69-59-85-39-9-16-46-92(85)114(152)129(175)155-103-55-19-12-42-88(103)76-108(155)124(170)142-80-112(162)147-102(73-83-36-6-3-7-37-83)128(174)154-71-61-87-41-11-18-48-94(87)116(154)131(177)156-104-56-20-13-43-89(104)74-106(156)122(168)140-78-109(159)144-99(53-26-32-66-136)125(171)151-68-58-84-38-8-15-45-91(84)113(151)117(138)163/h2-11,15-18,34-41,45-48,88-90,95-108,113-116H,12-14,19-33,42-44,49-80,132-137H2,1H3,(H2,138,163)(H,139,164)(H,140,168)(H,141,169)(H,142,170)(H,143,158)(H,144,159)(H,145,160)(H,146,161)(H,147,162)(H,148,166)(H,149,165)(H,150,167)/t88?,89?,90?,95-,96-,97-,98-,99-,100-,101-,102-,103?,104?,105?,106-,107-,108-,113-,114-,115-,116-/m0/s1

Standard InChI Key:  RTIQGHRRZZQMBX-JOURTZDESA-N

Alternative Forms

1. Parent:

   

   ALA2370143

   (1S)-2-[(2S)-2-[[2-[[(2S)-1-[(1S)-2-[(2S)-2-[[2-[[(2S)-1-[(1S)-2-[(2S)-2-[[2-[[(2S)-1-[(1S)-2-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino

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: 2441.06

Molecular Weight (Monoisotopic): 2439.4024

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Russell AL, Spuches AM, Williams BC, Venugopal D, Klapper D, Srouji AH, Hicks RP..  (2011)  The effect of the placement and total charge of the basic amino acid clusters on antibacterial organism selectivity and potency.,  19  (23): [PMID:22047803] [10.1016/j.bmc.2011.10.033]

Source

Source(1):

• Scientific Literature