ID: ALA4171099

Max Phase: Preclinical

Molecular Formula: C80H101N13O15

Molecular Weight: 1484.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCC(=O)NCCCCCC(=O)N[C@H](CCCCNC(=O)CCCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C80H101N13O15/c81-62(44-53-30-34-59(94)35-31-53)78(105)92-43-17-27-67(92)77(104)91-65(46-52-18-4-1-5-19-52)75(102)90-66(47-57-24-16-23-55-20-10-11-25-61(55)57)74(101)87-49-72(99)85-40-14-2-6-28-69(96)83-41-15-12-26-64(80(107)108)89-71(98)29-7-3-13-39-84-70(97)38-42-86-73(100)50-88-76(103)68-48-56-21-8-9-22-58(56)51-93(68)79(106)63(82)45-54-32-36-60(95)37-33-54/h1,4-5,8-11,16,18-25,30-37,62-68,94-95H,2-3,6-7,12-15,17,26-29,38-51,81-82H2,(H,83,96)(H,84,97)(H,85,99)(H,86,100)(H,87,101)(H,88,103)(H,89,98)(H,90,102)(H,91,104)(H,107,108)/t62-,63-,64+,65-,66+,67-,68+/m0/s1

Standard InChI Key:  LGMVRLNQIDGLPP-NDPMDUMDSA-N

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

Properties

Molecular Weight: 1484.76

Molecular Weight (Monoisotopic): 1483.7540

AlogP:

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HBA:

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HBA (Lipinski):

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#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1. Olson KM, Keresztes A, Tashiro JK, Daconta LV, Hruby VJ, Streicher JM..  (2018)  Synthesis and Evaluation of a Novel Bivalent Selective Antagonist for the Mu-Delta Opioid Receptor Heterodimer that Reduces Morphine Withdrawal in Mice.,  61  (14): [PMID:29939746] [10.1021/acs.jmedchem.8b00403]

Source

Source(1):

• Scientific Literature