[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenyl-propanoyl]amino]butanoyl]amino]-2-cyclopentyl-acetyl]amino]-6-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-5-[[3-carboxy-4-(3-hydroxy-6-oxo-xanthen-9-yl)phenyl]carbamothioylamino]pentyl]carbamoyl]-3-carboxy-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-6-oxo-hexyl]-trimethyl-ammonium

ID: ALA4635096

Chembl Id: CHEMBL4635096

PubChem CID: 156014697

Max Phase: Preclinical

Molecular Formula: C71H87BrN11O16S+

Molecular Weight: 1462.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C1CCCC1

Standard InChI:  InChI=1S/C71H86BrN11O16S/c1-5-51(76-67(94)55(35-40-15-7-6-8-16-40)80-63(90)42-21-23-43(72)24-22-42)64(91)82-61(41-17-9-10-18-41)69(96)79-53(20-12-14-34-83(2,3)4)65(92)81-56(39-84)68(95)78-54(31-32-59(87)88)66(93)77-52(62(73)89)19-11-13-33-74-71(100)75-44-25-28-47(50(36-44)70(97)98)60-48-29-26-45(85)37-57(48)99-58-38-46(86)27-30-49(58)60/h6-8,15-16,21-30,36-38,41,51-56,61,84H,5,9-14,17-20,31-35,39H2,1-4H3,(H13-,73,74,75,76,77,78,79,80,81,82,85,86,87,88,89,90,91,92,93,94,95,96,97,98,100)/p+1/t51-,52-,53-,54-,55-,56-,61-/m0/s1

Standard InChI Key:  XSHXVWHTZPAYJC-TYYHSMTLSA-O

Alternative Forms

1. Parent:

   

   ALA4635096

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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: 1462.51

Molecular Weight (Monoisotopic): 1460.5231

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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