ID: ALA3798912

Max Phase: Preclinical

Molecular Formula: C50H69N13O10

Molecular Weight: 1012.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C50H69N13O10/c51-15-6-18-70-20-22-72-23-21-71-19-7-17-56-44(64)30-73-31-45(65)60-43(27-37-29-55-32-59-37)49(69)63-42(25-33-13-14-34-8-1-2-9-35(34)24-33)48(68)61-40(12-5-16-57-50(53)54)47(67)62-41(46(52)66)26-36-28-58-39-11-4-3-10-38(36)39/h1-4,8-11,13-14,24,28-29,32,40-43,58H,5-7,12,15-23,25-27,30-31,51H2,(H2,52,66)(H,55,59)(H,56,64)(H,60,65)(H,61,68)(H,62,67)(H,63,69)(H4,53,54,57)/t40-,41-,42+,43-/m0/s1

Standard InChI Key:  CVDQYXOEEAGKLB-HPYHLGIWSA-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: 1012.18

Molecular Weight (Monoisotopic): 1011.5290

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. Lensing CJ, Freeman KT, Schnell SM, Adank DN, Speth RC, Haskell-Luevano C..  (2016)  An in Vitro and in Vivo Investigation of Bivalent Ligands That Display Preferential Binding and Functional Activity for Different Melanocortin Receptor Homodimers.,  59  (7): [PMID:26959173] [10.1021/acs.jmedchem.5b01894]

2. Lensing CJ, Freeman KT, Schnell SM, Speth RC, Zarth AT, Haskell-Luevano C..  (2018)  Developing a Biased Unmatched Bivalent Ligand (BUmBL) Design Strategy to Target the GPCR Homodimer Allosteric Signaling (cAMP over β-Arrestin 2 Recruitment) Within the Melanocortin Receptors.,  62  (1): [PMID:29669202] [10.1021/acs.jmedchem.8b00238]

Source

Source(1):

• Scientific Literature