ID: ALA3798768

Max Phase: Preclinical

Molecular Formula: C88H111N23O15

Molecular Weight: 1731.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C88H111N23O15/c1-54(112)104-75(44-63-48-94-52-102-63)85(121)109-72(40-55-24-26-57-14-2-4-16-59(57)38-55)83(119)107-70(23-11-29-99-88(92)93)82(118)111-74(43-62-47-101-68-21-9-7-19-66(62)68)80(116)97-31-13-33-124-35-37-125-36-34-123-32-12-30-96-77(113)50-126-51-78(114)105-76(45-64-49-95-53-103-64)86(122)110-73(41-56-25-27-58-15-3-5-17-60(58)39-56)84(120)106-69(22-10-28-98-87(90)91)81(117)108-71(79(89)115)42-61-46-100-67-20-8-6-18-65(61)67/h2-9,14-21,24-27,38-39,46-49,52-53,69-76,100-101H,10-13,22-23,28-37,40-45,50-51H2,1H3,(H2,89,115)(H,94,102)(H,95,103)(H,96,113)(H,97,116)(H,104,112)(H,105,114)(H,106,120)(H,107,119)(H,108,117)(H,109,121)(H,110,122)(H,111,118)(H4,90,91,98)(H4,92,93,99)/t69-,70-,71-,72+,73+,74-,75-,76-/m0/s1

Standard InChI Key:  JCKLYCFJKXMTIR-YQCXOBAMSA-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: 1731.00

Molecular Weight (Monoisotopic): 1729.8630

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