ID: ALA4159810

Max Phase: Preclinical

Molecular Formula: C75H92N12O14

Molecular Weight: 1385.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCCC(=O)N[C@H](CCCCNC(=O)CCCCNC(=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/C75H92N12O14/c76-58(40-49-28-32-55(88)33-29-49)73(98)86-39-15-25-63(86)72(97)85-61(42-48-16-2-1-3-17-48)70(95)84-62(43-53-22-14-21-51-18-6-7-23-57(51)53)69(94)81-45-67(92)79-37-12-9-26-65(90)78-36-11-8-24-60(75(100)101)83-66(91)27-10-13-38-80-68(93)46-82-71(96)64-44-52-19-4-5-20-54(52)47-87(64)74(99)59(77)41-50-30-34-56(89)35-31-50/h1-7,14,16-23,28-35,58-64,88-89H,8-13,15,24-27,36-47,76-77H2,(H,78,90)(H,79,92)(H,80,93)(H,81,94)(H,82,96)(H,83,91)(H,84,95)(H,85,97)(H,100,101)/t58-,59-,60+,61-,62+,63-,64+/m0/s1

Standard InChI Key:  JQBYONWPMFMXHD-SFELZCCYSA-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: 1385.63

Molecular Weight (Monoisotopic): 1384.6856

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