(S)-2-((2S,3S)-2-((S)-2-((R)-1-((S)-6-amino-2-((S)-2,6-diaminohexanamido)hexanoyl)-3,3-dimethyl-1,3-azasilolidine-5-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)-4-methylpentanoic acid

ID: ALA3622806

Chembl Id: CHEMBL3622806

PubChem CID: 101171051

Max Phase: Preclinical

Molecular Formula: C39H68N8O8Si

Molecular Weight: 805.11

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C39H68N8O8Si/c1-7-25(4)33(37(52)45-31(39(54)55)20-24(2)3)46-35(50)30(21-26-14-16-27(48)17-15-26)44-36(51)32-22-56(5,6)23-47(32)38(53)29(13-9-11-19-41)43-34(49)28(42)12-8-10-18-40/h14-17,24-25,28-33,48H,7-13,18-23,40-42H2,1-6H3,(H,43,49)(H,44,51)(H,45,52)(H,46,50)(H,54,55)/t25-,28-,29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  KCJQSOXJEGOSQZ-GCNYMACQSA-N

Alternative Forms

1. Parent:

   

   ALA3622806

   (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(5R)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]-3,3-dimethyl-1,3-azasilolidine-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 805.11

Molecular Weight (Monoisotopic): 804.4929

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References

1. Fanelli R, Besserer-Offroy É, René A, Côté J, Tétreault P, Collerette-Tremblay J, Longpré JM, Leduc R, Martinez J, Sarret P, Cavelier F..  (2015)  Synthesis and Characterization in Vitro and in Vivo of (l)-(Trimethylsilyl)alanine Containing Neurotensin Analogues.,  58  (19): [PMID:26348111] [10.1021/acs.jmedchem.5b00841]

2. Kashif Khan R, Meanwell NA, Hager HH..  (2022)  Pseudoprolines as stereoelectronically tunable proline isosteres.,  75  [PMID:36096342] [10.1016/j.bmcl.2022.128983]

Source

Source(1):

• Scientific Literature