ID: ALA3752534

Max Phase: Preclinical

Molecular Formula: C58H78N14O10

Molecular Weight: 1131.35

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[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]2CCCN2C(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C58H78N14O10/c1-3-4-17-42(65-34(2)73)51(76)70-46-32-49(74)62-25-10-9-19-41(50(59)75)66-54(79)45(31-38-33-64-40-18-8-7-16-39(38)40)68-52(77)43(20-11-26-63-58(60)61)67-53(78)44(30-35-23-24-36-14-5-6-15-37(36)29-35)69-55(80)47-21-12-27-71(47)57(82)48-22-13-28-72(48)56(46)81/h5-8,14-16,18,23-24,29,33,41-48,64H,3-4,9-13,17,19-22,25-28,30-32H2,1-2H3,(H2,59,75)(H,62,74)(H,65,73)(H,66,79)(H,67,78)(H,68,77)(H,69,80)(H,70,76)(H4,60,61,63)/t41-,42-,43-,44+,45-,46-,47-,48-/m0/s1

Standard InChI Key:  OMSSRUBSGSKAFS-IPIAHOSKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1131.35

Molecular Weight (Monoisotopic): 1130.6025

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. Carotenuto A, Merlino F, Cai M, Brancaccio D, Yousif AM, Novellino E, Hruby VJ, Grieco P..  (2015)  Discovery of Novel Potent and Selective Agonists at the Melanocortin-3 Receptor.,  58  (24): [PMID:26599352] [10.1021/acs.jmedchem.5b01285]

2. 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