(S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-15-(4-hydroxy-2,6-dimethylphenyl)-11-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)-N-((S)-1-((S)-1-(3,4-dimethoxybenzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide

ID: ALA1766207

Chembl Id: CHEMBL1766207

PubChem CID: 54581461

Max Phase: Preclinical

Molecular Formula: C62H82N10O11

Molecular Weight: 1143.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C62H82N10O11/c1-9-10-20-48(69-60(79)50(29-40-17-12-11-13-18-40)68-55(74)35-66-56(75)39(6)67-57(76)46(63)32-45-37(4)27-43(73)28-38(45)5)62(81)72-25-16-22-52(72)61(80)71-49(26-36(2)3)59(78)70-51(31-42-34-64-47-21-15-14-19-44(42)47)58(77)65-33-41-23-24-53(82-7)54(30-41)83-8/h11-15,17-19,21,23-24,27-28,30,34,36,39,46,48-52,64,73H,9-10,16,20,22,25-26,29,31-33,35,63H2,1-8H3,(H,65,77)(H,66,75)(H,67,76)(H,68,74)(H,69,79)(H,70,78)(H,71,80)/t39-,46+,48+,49+,50+,51+,52+/m1/s1

Standard InChI Key:  NOIBJKOGTIRXOG-CDKLIATISA-N

Alternative Forms

1. Parent:

   

   ALA1766207

   (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-[[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]am

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: 1143.40

Molecular Weight (Monoisotopic): 1142.6165

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References

1. Yamamoto T, Nair P, Largent-Milnes TM, Jacobsen NE, Davis P, Ma SW, Yamamura HI, Vanderah TW, Porreca F, Lai J, Hruby VJ..  (2011)  Discovery of a potent and efficacious peptide derivative for δ/μ opioid agonist/neurokinin 1 antagonist activity with a 2',6'-dimethyl-L-tyrosine: in vitro, in vivo, and NMR-based structural studies.,  54  (7): [PMID:21366266] [10.1021/jm101023r]

Source

Source(1):

• Scientific Literature