ID: ALA4163178

Max Phase: Preclinical

Molecular Formula: C88H114N16O18

Molecular Weight: 1683.97

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCC(=O)NCCCCCC(=O)NCCC(=O)N[C@H](CCCCNC(=O)CCNC(=O)CCCCCNC(=O)CCNC(=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/C88H114N16O18/c89-67(48-58-30-34-64(105)35-31-58)86(119)103-47-17-27-72(103)85(118)102-70(50-57-18-4-1-5-19-57)83(116)101-71(51-62-24-16-23-60-20-10-11-25-66(60)62)82(115)98-54-80(113)96-45-39-77(110)91-41-13-2-6-28-74(107)94-44-38-76(109)92-43-15-12-26-69(88(121)122)100-78(111)40-46-95-75(108)29-7-3-14-42-93-79(112)53-97-81(114)55-99-84(117)73-52-61-21-8-9-22-63(61)56-104(73)87(120)68(90)49-59-32-36-65(106)37-33-59/h1,4-5,8-11,16,18-25,30-37,67-73,105-106H,2-3,6-7,12-15,17,26-29,38-56,89-90H2,(H,91,110)(H,92,109)(H,93,112)(H,94,107)(H,95,108)(H,96,113)(H,97,114)(H,98,115)(H,99,117)(H,100,111)(H,101,116)(H,102,118)(H,121,122)/t67-,68-,69+,70-,71+,72-,73+/m0/s1

Standard InChI Key:  CLNBJAPGQALKME-NQWOLCANSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1683.97

Molecular Weight (Monoisotopic): 1682.8497

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

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