2-((2S)-2-(2-(1-(2-((2S)-2-(2-(1-(2-((2S)-2-(2-(1-(2-((S)-2-(2-acetamidoacetamido)-3-phenylpropanoyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl)octahydro-1H-indole-2-carboxamido)acetamido)-6-aminohexanoyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl)octahydro-1H-indole-2-carboxamido)acetamido)-3-phenylpropanoyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl)octahydro-1H-indole-2-carboxamido)acetamido)-6-aminohexanoyl)-N-((S)-6-amino-1-((S)-6-amino-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-1-oxohexan-2-ylamino)-1-oxohexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

ID: ALA2370144

Chembl Id: CHEMBL2370144

PubChem CID: 73354531

Max Phase: Preclinical

Molecular Formula: C125H170N24O19

Molecular Weight: 2312.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=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(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C125H170N24O19/c1-77(150)132-73-104(151)138-96(68-78-32-4-2-5-33-78)121(164)145-66-57-82-38-10-17-45-89(82)110(145)124(167)148-99-53-20-13-42-86(99)71-102(148)116(159)134-75-106(153)137-95(51-26-31-63-130)120(163)144-65-56-81-37-9-16-44-88(81)109(144)123(166)147-98-52-19-12-40-84(98)72-103(147)117(160)135-76-107(154)139-97(69-79-34-6-3-7-35-79)122(165)146-67-58-83-39-11-18-46-90(83)111(146)125(168)149-100-54-21-14-41-85(100)70-101(149)115(158)133-74-105(152)136-94(50-25-30-62-129)119(162)143-64-55-80-36-8-15-43-87(80)108(143)118(161)142-93(49-24-29-61-128)114(157)141-92(48-23-28-60-127)113(156)140-91(112(131)155)47-22-27-59-126/h2-11,15-18,32-39,43-46,84-86,91-103,108-111H,12-14,19-31,40-42,47-76,126-130H2,1H3,(H2,131,155)(H,132,150)(H,133,158)(H,134,159)(H,135,160)(H,136,152)(H,137,153)(H,138,151)(H,139,154)(H,140,156)(H,141,157)(H,142,161)/t84?,85?,86?,91-,92-,93-,94-,95-,96-,97-,98?,99?,100?,101-,102-,103-,108-,109-,110-,111-/m0/s1

Standard InChI Key:  GAXOQBDKRJZKHB-ZBTOCEQOSA-N

Alternative Forms

1. Parent:

   

   ALA2370144

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

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: 2312.88

Molecular Weight (Monoisotopic): 2311.3074

AlogP: ┄

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HBA: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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