[(5S)-6-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[3-carboxy-4-(3-hydroxy-6-oxo-xanthen-9-yl)phenyl]carbamothioylamino]propanoylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-6-oxo-hexyl]-trimethyl-ammonium

ID: ALA4646516

Chembl Id: CHEMBL4646516

PubChem CID: 156019397

Max Phase: Preclinical

Molecular Formula: C54H68N9O12S+

Molecular Weight: 1067.26

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C54H67N9O12S/c1-30(2)24-41(52(72)60-40(14-10-11-23-63(4,5)6)50(70)62-43(29-64)48(55)68)61-49(69)31(3)57-51(71)42(25-32-12-8-7-9-13-32)59-46(67)21-22-56-54(76)58-33-15-18-36(39(26-33)53(73)74)47-37-19-16-34(65)27-44(37)75-45-28-35(66)17-20-38(45)47/h7-9,12-13,15-20,26-28,30-31,40-43,64H,10-11,14,21-25,29H2,1-6H3,(H10-,55,56,57,58,59,60,61,62,65,66,67,68,69,70,71,72,73,74,76)/p+1/t31-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  SLIIQFIECPRWSD-KPZWOUCOSA-O

Alternative Forms

1. Parent:

   

   ALA4646516

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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: 1067.26

Molecular Weight (Monoisotopic): 1066.4703

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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