ID: ALA3797690

Max Phase: Preclinical

Molecular Formula: C48H69N13O11

Molecular Weight: 1004.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O

Standard InChI:  InChI=1S/C48H69N13O11/c1-32(62)58-41(26-35-28-52-31-57-35)47(68)60-39(24-33-10-3-2-4-11-33)46(67)59-38(14-7-15-55-48(50)51)45(66)61-40(25-34-27-56-37-13-6-5-12-36(34)37)44(65)54-17-9-19-70-21-23-71-22-20-69-18-8-16-53-43(64)30-72-29-42(49)63/h2-6,10-13,27-28,31,38-41,56H,7-9,14-26,29-30H2,1H3,(H2,49,63)(H,52,57)(H,53,64)(H,54,65)(H,58,62)(H,59,67)(H,60,68)(H,61,66)(H4,50,51,55)/t38-,39+,40-,41-/m0/s1

Standard InChI Key:  UBCQDVLHVQEUPW-XRFUAQTBSA-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: 1004.16

Molecular Weight (Monoisotopic): 1003.5240

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

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CX Acidic pKa:

CX Basic pKa:

CX LogP:

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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