(2S,5S,8R,14S)-14-((2S,8S,11S,14S,17S,20S,23R)-8-((1H-imidazol-5-yl)methyl)-23-amino-20-(2-amino-2-oxoethyl)-2-sec-butyl-11,14-bis(hydroxymethyl)-17-isopropyl-24-mercapto-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosanamido)-5-(carboxymethyl)-2-isobutyl-8-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazahexadecane-1,16-dioic acid

ID: ALA4861317

Chembl Id: CHEMBL4861317

PubChem CID: 164615299

Max Phase: Preclinical

Molecular Formula: C51H82N16O21S2

Molecular Weight: 1319.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C51H82N16O21S2/c1-7-23(6)40(50(86)62-28(11-37(73)74)43(79)55-14-35(71)58-33(19-90)48(84)61-29(12-38(75)76)44(80)63-30(51(87)88)8-21(2)3)66-36(72)15-56-42(78)26(9-24-13-54-20-57-24)60-46(82)31(16-68)64-47(83)32(17-69)65-49(85)39(22(4)5)67-45(81)27(10-34(53)70)59-41(77)25(52)18-89/h13,20-23,25-33,39-40,68-69,89-90H,7-12,14-19,52H2,1-6H3,(H2,53,70)(H,54,57)(H,55,79)(H,56,78)(H,58,71)(H,59,77)(H,60,82)(H,61,84)(H,62,86)(H,63,80)(H,64,83)(H,65,85)(H,66,72)(H,67,81)(H,73,74)(H,75,76)(H,87,88)/t23-,25-,26-,27-,28-,29-,30-,31-,32-,33-,39-,40-/m0/s1

Standard InChI Key:  NSTAEXNLEWLBBN-SJMQCZQPSA-N

Alternative Forms

1. Parent:

   

   ALA4861317

   ---

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: 1319.44

Molecular Weight (Monoisotopic): 1318.5282

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References

1.  (2015)  Antagonistic peptides for frizzled-1 and frizzled-2, 

2.  (2013)  Antagonistic peptides for frizzled-1 and frizzled-2, 

Source

Source(1):

• Patent Bioactivity Data