ID: ALA3799955

Max Phase: Preclinical

Molecular Formula: C94H133N25O21

Molecular Weight: 1949.25

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(=O)NCCCOCCOCCOCCCNC(=O)COCC(=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(N)=O

Standard InChI:  InChI=1S/C94H133N25O21/c1-62(120)112-79(50-67-54-100-60-110-67)91(131)117-76(46-63-18-4-2-5-19-63)89(129)115-74(27-13-29-107-94(98)99)88(128)119-78(49-66-53-109-72-25-11-9-23-70(66)72)86(126)105-33-17-37-136-41-45-138-44-40-134-35-15-31-103-82(122)57-139-56-81(121)102-30-14-34-133-38-42-137-43-39-135-36-16-32-104-83(123)58-140-59-84(124)113-80(51-68-55-101-61-111-68)92(132)118-77(47-64-20-6-3-7-21-64)90(130)114-73(26-12-28-106-93(96)97)87(127)116-75(85(95)125)48-65-52-108-71-24-10-8-22-69(65)71/h2-11,18-25,52-55,60-61,73-80,108-109H,12-17,26-51,56-59H2,1H3,(H2,95,125)(H,100,110)(H,101,111)(H,102,121)(H,103,122)(H,104,123)(H,105,126)(H,112,120)(H,113,124)(H,114,130)(H,115,129)(H,116,127)(H,117,131)(H,118,132)(H,119,128)(H4,96,97,106)(H4,98,99,107)/t73-,74-,75-,76+,77+,78-,79-,80-/m0/s1

Standard InChI Key:  KJUUQMJYKGOSKZ-VAMAGGONSA-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: 1949.25

Molecular Weight (Monoisotopic): 1948.0108

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