ID: ALA5193525

Max Phase: Preclinical

Molecular Formula: C53H70N18O9S2

Molecular Weight: 1167.39

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](C)NC1=O

Standard InChI:  InChI=1S/C53H70N18O9S2/c1-28-45(74)67-41(22-34-24-59-27-63-34)50(79)68-39(20-30-15-16-31-9-3-4-10-32(31)19-30)48(77)66-38(14-8-18-61-53(57)58)47(76)69-40(21-33-23-62-36-12-6-5-11-35(33)36)49(78)70-42(44(54)73)25-81-82-26-43(51(80)64-28)71-46(75)37(65-29(2)72)13-7-17-60-52(55)56/h3-6,9-12,15-16,19,23-24,27-28,37-43,62H,7-8,13-14,17-18,20-22,25-26H2,1-2H3,(H2,54,73)(H,59,63)(H,64,80)(H,65,72)(H,66,77)(H,67,74)(H,68,79)(H,69,76)(H,70,78)(H,71,75)(H4,55,56,60)(H4,57,58,61)/t28-,37+,38+,39-,40+,41+,42-,43-/m1/s1

Standard InChI Key:  SVIPPJOIJYVFMK-NHAYSBRJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1167.39

Molecular Weight (Monoisotopic): 1166.5015

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. Gimenez LE, Noblin TA, Williams SY, Mullick Bagchi S, Ji RL, Tao YX, Jeppesen CB, Conde-Frieboes KW, Sawyer TK, Grieco P, Cone RD..  (2022)  Demonstration of a Common DPhe⁷ to DNal(2')⁷ Peptide Ligand Antagonist Switch for Melanocortin-3 and Melanocortin-4 Receptors Identifies the Systematic Mischaracterization of the Pharmacological Properties of Melanocortin Peptides.,  65  (8.0): [PMID:35404053] [10.1021/acs.jmedchem.1c01295]

Source

Source(1):

• Scientific Literature