[(5S)-6-[[(1S)-2-[[(1S)-1-[[(1S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carbamoyl-pentyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxo-hexyl]-trimethyl-ammonium

ID: ALA4642071

Chembl Id: CHEMBL4642071

PubChem CID: 156016200

Max Phase: Preclinical

Molecular Formula: C62H90BrN12O12S+

Molecular Weight: 1307.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O

Standard InChI:  InChI=1S/C62H89BrN12O12S/c1-37(2)32-46(59(84)67-44(54(64)79)18-12-14-30-65-52(78)21-11-10-20-51-53-50(36-88-51)73-62(87)74-53)71-61(86)49(35-76)72-57(82)45(19-13-15-31-75(4,5)6)68-60(85)48(34-40-22-28-43(77)29-23-40)69-55(80)38(3)66-58(83)47(33-39-16-8-7-9-17-39)70-56(81)41-24-26-42(63)27-25-41/h7-9,16-17,22-29,37-38,44-51,53,76H,10-15,18-21,30-36H2,1-6H3,(H12-,64,65,66,67,68,69,70,71,72,73,74,77,78,79,80,81,82,83,84,85,86,87)/p+1/t38-,44-,45-,46-,47-,48-,49-,50-,51-,53-/m0/s1

Standard InChI Key:  CNZPHXBNRWKJNJ-HUVPZRLJSA-O

Alternative Forms

1. Parent:

   

   ALA4642071

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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: 1307.45

Molecular Weight (Monoisotopic): 1305.5700

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References

1. Milosevich N, McFarlane J, Gignac MC, Li J, Brown TM, Wilson CR, Devorkin L, Croft CS, Hof R, Paci I, Lum JJ, Hof F..  (2020)  Pan-specific and partially selective dye-labeled peptidic inhibitors of the polycomb paralog proteins.,  28  (1): [PMID:31753799] [10.1016/j.bmc.2019.115176]

Source

Source(1):

• Scientific Literature