ID: ALA4174926

Max Phase: Preclinical

Molecular Formula: C70H83N11O13

Molecular Weight: 1286.50

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)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/C70H83N11O13/c71-54(36-45-25-29-51(82)30-26-45)68(91)80-35-13-23-59(80)67(90)79-57(38-44-14-2-1-3-15-44)65(88)78-58(39-49-20-12-19-47-16-6-7-21-53(47)49)64(87)75-41-62(85)73-33-10-8-22-56(70(93)94)77-61(84)24-9-11-34-74-63(86)42-76-66(89)60-40-48-17-4-5-18-50(48)43-81(60)69(92)55(72)37-46-27-31-52(83)32-28-46/h1-7,12,14-21,25-32,54-60,82-83H,8-11,13,22-24,33-43,71-72H2,(H,73,85)(H,74,86)(H,75,87)(H,76,89)(H,77,84)(H,78,88)(H,79,90)(H,93,94)/t54-,55-,56+,57-,58+,59-,60+/m0/s1

Standard InChI Key:  RQGGFOMVIRTVLQ-HJTYUDIQSA-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: 1286.50

Molecular Weight (Monoisotopic): 1285.6172

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