(R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamido)-N-((S)-2-(3-(((3S,4R)-1-(3,5-bis(trifluoromethyl)benzoyl)-3-phenylpiperidin-4-yl)(methyl)amino)-3-oxopropyl)-3-oxo-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl)-5-guanidinopentanamide

ID: ALA3781336

Chembl Id: CHEMBL3781336

PubChem CID: 127031644

Max Phase: Preclinical

Molecular Formula: C51H59F6N9O6

Molecular Weight: 1008.08

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]1Cc2ccccc2CN(CCC(=O)N(C)[C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)C1=O

Standard InChI:  InChI=1S/C51H59F6N9O6/c1-29-20-37(67)21-30(2)38(29)26-40(58)45(69)62-41(14-9-17-61-49(59)60)46(70)63-42-24-32-12-7-8-13-33(32)27-65(48(42)72)19-16-44(68)64(3)43-15-18-66(28-39(43)31-10-5-4-6-11-31)47(71)34-22-35(50(52,53)54)25-36(23-34)51(55,56)57/h4-8,10-13,20-23,25,39-43,67H,9,14-19,24,26-28,58H2,1-3H3,(H,62,69)(H,63,70)(H4,59,60,61)/t39-,40+,41-,42+,43-/m1/s1

Standard InChI Key:  YCXVWJZSWBPGRO-UFRKFLGHSA-N

Alternative Forms

1. Parent:

   

   ALA3781336

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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: 1008.08

Molecular Weight (Monoisotopic): 1007.4492

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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