ID: ALA4299612

Max Phase: Preclinical

Molecular Formula: C76H103N23O17

Molecular Weight: 1610.80

Molecule Type: Unknown

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)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C76H103N23O17/c1-44(100)90-52(34-47-36-80-43-89-47)68(109)92-51(32-45-14-3-2-4-15-45)67(108)91-50(18-7-25-81-76(78)79)66(107)93-53(33-46-35-82-49-17-6-5-16-48(46)49)75(116)99-31-13-24-59(99)74(115)88-42-65(106)98-30-12-23-58(98)73(114)87-41-64(105)97-29-11-22-57(97)72(113)86-40-63(104)96-28-10-21-56(96)71(112)85-39-62(103)95-27-9-20-55(95)70(111)84-38-61(102)94-26-8-19-54(94)69(110)83-37-60(77)101/h2-6,14-17,35-36,43,50-59,82H,7-13,18-34,37-42H2,1H3,(H2,77,101)(H,80,89)(H,83,110)(H,84,111)(H,85,112)(H,86,113)(H,87,114)(H,88,115)(H,90,100)(H,91,108)(H,92,109)(H,93,107)(H4,78,79,81)/t50-,51+,52+,53+,54-,55+,56+,57+,58+,59+/m0/s1

Standard InChI Key:  YTZSQMFKINJFMG-VDMXHDAPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1610.80

Molecular Weight (Monoisotopic): 1609.7902

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]

Source

Source(1):

• Scientific Literature