Peptide analogue

ID: ALA269754

Chembl Id: CHEMBL269754

PubChem CID: 44368047

Max Phase: Preclinical

Molecular Formula: C63H90N10O22

Molecular Weight: 1339.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=O)C2CCCCC2)C(O)C(C)O1

Standard InChI:  InChI=1S/C63H90N10O22/c1-28(2)21-38(59(88)69-37-22-45(94-30(4)51(37)80)95-42-24-63(92,43(78)27-76)23-34-47(42)55(84)49-48(53(34)82)52(81)33-15-12-17-41(93-6)46(33)54(49)83)70-60(89)39(25-74)72-58(87)36(18-19-44(65)79)68-62(91)50(32-13-8-7-9-14-32)73-61(90)40(26-75)71-56(85)29(3)66-57(86)35(67-31(5)77)16-10-11-20-64/h12,15,17,28-30,32,35-40,42,45,50-51,74-76,80,82,84,92H,7-11,13-14,16,18-27,64H2,1-6H3,(H2,65,79)(H,66,86)(H,67,77)(H,68,91)(H,69,88)(H,70,89)(H,71,85)(H,72,87)(H,73,90)/t29-,30?,35-,36-,37?,38-,39-,40-,42-,45?,50-,51?,63-/m0/s1

Standard InChI Key:  RMTCQMVTNWYOOV-DMCHVYCHSA-N

Alternative Forms

1. Parent:

   

   ALA269754

   (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-2-cyclohexylacetyl]amino]-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-

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: 1339.46

Molecular Weight (Monoisotopic): 1338.6231

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References

1. Freidinger RM..  (2003)  Design and synthesis of novel bioactive peptides and peptidomimetics.,  46  (26): [PMID:14667208] [10.1021/jm030484k]

Source

Source(1):

• Scientific Literature