(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-[[(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoyl]amino]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-N'-ethyl-butanediamide

ID: ALA5200728

Chembl Id: CHEMBL5200728

PubChem CID: 168291533

Max Phase: Preclinical

Molecular Formula: C72H88N14O14

Molecular Weight: 1373.58

Names and Identifiers

Canonical SMILES:  CCNC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C72H88N14O14/c1-2-77-61(89)41-55(64(75)92)82-71(99)59(39-46-21-11-5-12-22-46)86-72(100)60(40-47-23-13-6-14-24-47)84-68(96)54(81-67(95)53(74)36-49-28-32-51(88)33-29-49)25-15-16-34-78-62(90)42-56(65(76)93)83-70(98)58(38-45-19-9-4-10-20-45)85-69(97)57(37-44-17-7-3-8-18-44)80-63(91)43-79-66(94)52(73)35-48-26-30-50(87)31-27-48/h3-14,17-24,26-33,52-60,87-88H,2,15-16,25,34-43,73-74H2,1H3,(H2,75,92)(H2,76,93)(H,77,89)(H,78,90)(H,79,94)(H,80,91)(H,81,95)(H,82,99)(H,83,98)(H,84,96)(H,85,97)(H,86,100)/t52-,53-,54+,55-,56-,57-,58-,59-,60-/m0/s1

Standard InChI Key:  BVFHXQWPLYDZTA-HLSTZTJOSA-N

Alternative Forms

1. Parent:

   

   ALA5200728

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1373.58

Molecular Weight (Monoisotopic): 1372.6604

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References

1. Smith MT, Kong D, Kuo A, Imam MZ, Williams CM..  (2022)  Analgesic Opioid Ligand Discovery Based on Nonmorphinan Scaffolds Derived from Natural Sources.,  65  (3.0): [PMID:34995453] [10.1021/acs.jmedchem.0c01915]

Source

Source(1):

• Scientific Literature