(3S)-4-[[(1S)-1-[[(1S)-3-amino-1-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-methyl-propyl]amino]-3-[[(2S)-5-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoic acid

ID: ALA5285419

Chembl Id: CHEMBL5285419

Max Phase: Preclinical

Molecular Formula: C58H88N16O23

Molecular Weight: 1377.43

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C58H88N16O23/c1-27(2)47(56(95)63-29(5)51(90)66-36(50(61)89)18-32-21-62-34-11-9-8-10-33(32)34)69-52(91)30(6)64-58(97)49(31(7)75)71-54(93)37(19-40(60)77)68-57(96)48(28(3)4)70-55(94)38(20-42(79)80)67-53(92)35(12-13-39(59)76)65-41(78)22-73(24-44(83)84)16-14-72(23-43(81)82)15-17-74(25-45(85)86)26-46(87)88/h8-11,21,27-31,35-38,47-49,62,75H,12-20,22-26H2,1-7H3,(H2,59,76)(H2,60,77)(H2,61,89)(H,63,95)(H,64,97)(H,65,78)(H,66,90)(H,67,92)(H,68,96)(H,69,91)(H,70,94)(H,71,93)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t29-,30-,31+,35-,36-,37-,38-,47-,48-,49-/m0/s1

Standard InChI Key:  YGKPTROMOIDHJD-LLGNKTCUSA-N

Alternative Forms

1. Parent:

   

   ALA5285419

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1377.43

Molecular Weight (Monoisotopic): 1376.6208

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References

1. Luca S, Verdoliva V, Saviano M..  (2020)  Peptide Ligands Specifically Targeting HER2 Receptor and the Role Played by a Synthetic Model System of the Receptor Extracellular Domain: Hypothesized Future Perspectives.,  63  (24.0): [PMID:33226807] [10.1021/acs.jmedchem.0c01340]

Source

Source(1):

• Scientific Literature