(7S,10S,13S,16S)-16-((S)-2-((S)-2-((S)-2-(4-bromobenzamido)-3-phenylpropanamido)butanamido)-3-(4-hydroxyphenyl)propanamido)-7-carbamoyl-1-(3-carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)phenylamino)-10-(2-carboxyethyl)-13-(hydroxymethyl)-N,N,N-trimethyl-9,12,15-trioxo-1-thioxo-2,8,11,14-tetraazaicosan-20-aminium

ID: ALA3780712

Chembl Id: CHEMBL3780712

PubChem CID: 127032230

Max Phase: Preclinical

Molecular Formula: C73H85BrN11O17S+

Molecular Weight: 1500.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)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

Standard InChI:  InChI=1S/C73H84BrN11O17S/c1-5-53(78-69(97)57(35-41-13-7-6-8-14-41)82-65(93)43-19-21-44(74)22-20-43)66(94)83-58(36-42-17-24-46(87)25-18-42)70(98)80-55(16-10-12-34-85(2,3)4)67(95)84-59(40-86)71(99)81-56(31-32-62(90)91)68(96)79-54(64(75)92)15-9-11-33-76-73(103)77-45-23-28-49(52(37-45)72(100)101)63-50-29-26-47(88)38-60(50)102-61-39-48(89)27-30-51(61)63/h6-8,13-14,17-30,37-39,53-59,86H,5,9-12,15-16,31-36,40H2,1-4H3,(H14-,75,76,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,103)/p+1/t53-,54-,55-,56-,57-,58-,59-/m0/s1

Standard InChI Key:  DBUAWIKRKBNZMC-MQEJUTFJSA-O

Alternative Forms

1. Parent:

   

   ALA3780712

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1500.51

Molecular Weight (Monoisotopic): 1498.5023

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References

1. Milosevich N, Gignac MC, McFarlane J, Simhadri C, Horvath S, Daze KD, Croft CS, Dheri A, Quon TT, Douglas SF, Wulff JE, Paci I, Hof F..  (2016)  Selective Inhibition of CBX6: A Methyllysine Reader Protein in the Polycomb Family.,  7  (2): [PMID:26985288] [10.1021/acsmedchemlett.5b00378]

Source

Source(1):

• Scientific Literature