(3S,6S,9S,12S)-3-(carboxymethyl)-1-((2S,5S,8S,11S,24S)-5-(carboxymethyl)-24-(2-((S)-2,5-diamino-5-oxopentanamido)acetamido)-2-isobutyl-8,11,24-trimethyl-3,6,9,25-tetraoxo-1,4,7,10-tetraazacyclopentacosan-11-yl)-12-(hydroxymethyl)-6-isobutyl-9-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecan-13-oic acid

ID: ALA4247970

Chembl Id: CHEMBL4247970

PubChem CID: 145985560

Max Phase: Preclinical

Molecular Formula: C54H92N12O18

Molecular Weight: 1197.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O

Standard InChI:  InChI=1S/C54H92N12O18/c1-29(2)23-34(46(77)58-31(5)43(74)62-38(28-67)50(81)82)60-49(80)37(26-42(72)73)64-52(84)54(8)22-18-16-14-12-10-9-11-13-15-17-21-53(7,65-40(69)27-57-45(76)33(55)19-20-39(56)68)51(83)63-35(24-30(3)4)48(79)61-36(25-41(70)71)47(78)59-32(6)44(75)66-54/h29-38,67H,9-28,55H2,1-8H3,(H2,56,68)(H,57,76)(H,58,77)(H,59,78)(H,60,80)(H,61,79)(H,62,74)(H,63,83)(H,64,84)(H,65,69)(H,66,75)(H,70,71)(H,72,73)(H,81,82)/t31-,32-,33-,34-,35-,36-,37-,38-,53-,54-/m0/s1

Standard InChI Key:  IIHYVPINCCIPQC-CMWDWRMASA-N

Alternative Forms

1. Parent:

   

   ALA4247970

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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: 1197.40

Molecular Weight (Monoisotopic): 1196.6653

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References

1. Stevers LM, Sijbesma E, Botta M, MacKintosh C, Obsil T, Landrieu I, Cau Y, Wilson AJ, Karawajczyk A, Eickhoff J, Davis J, Hann M, O'Mahony G, Doveston RG, Brunsveld L, Ottmann C..  (2018)  Modulators of 14-3-3 Protein-Protein Interactions.,  61  (9): [PMID:28968506] [10.1021/acs.jmedchem.7b00574]

Source

Source(1):

• Scientific Literature