(S)-6-amino-2-((S)-2-((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamido)-5-guanidinopentanamido)-3-phenylpropanamido)-N-((3S,4R)-1-(3,5-bis(trifluoromethyl)benzoyl)-3-phenylpiperidin-4-yl)-N-methylhexanamide

ID: ALA3780820

Chembl Id: CHEMBL3780820

PubChem CID: 127030411

Max Phase: Preclinical

Molecular Formula: C53H66F6N10O6

Molecular Weight: 1053.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C53H66F6N10O6/c1-31-23-38(70)24-32(2)39(31)29-41(61)46(71)65-42(18-12-21-64-51(62)63)47(72)67-44(25-33-13-6-4-7-14-33)48(73)66-43(17-10-11-20-60)50(75)68(3)45-19-22-69(30-40(45)34-15-8-5-9-16-34)49(74)35-26-36(52(54,55)56)28-37(27-35)53(57,58)59/h4-9,13-16,23-24,26-28,40-45,70H,10-12,17-22,25,29-30,60-61H2,1-3H3,(H,65,71)(H,66,73)(H,67,72)(H4,62,63,64)/t40-,41+,42-,43+,44+,45-/m1/s1

Standard InChI Key:  JHGJAAPNOIHGDJ-XGUPMAOUSA-N

Alternative Forms

1. Parent:

   

   ALA3780820

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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: 1053.16

Molecular Weight (Monoisotopic): 1052.5071

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References

1. Betti C, Starnowska J, Mika J, Dyniewicz J, Frankiewicz L, Novoa A, Bochynska M, Keresztes A, Kosson P, Makuch W, Van Duppen J, Chung NN, Vanden Broeck J, Lipkowski AW, Schiller PW, Janssens F, Ceusters M, Sommen F, Meert T, Przewlocka B, Tourwé D, Ballet S..  (2015)  Dual Alleviation of Acute and Neuropathic Pain by Fused Opioid Agonist-Neurokinin 1 Antagonist Peptidomimetics.,  6  (12): [PMID:26713106] [10.1021/acsmedchemlett.5b00359]

Source

Source(1):

• Scientific Literature