ID: ALA5186782

Max Phase: Preclinical

Molecular Formula: C52H71N13O8

Molecular Weight: 1006.22

Representations

Canonical SMILES:  CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C52H71N13O8/c1-3-4-16-36(53)46(68)63-41-29-44(66)57-23-10-9-18-38(45(54)67)60-49(71)43(28-34-30-59-37-17-8-7-15-35(34)37)64(2)50(72)39(19-11-24-58-52(55)56)61-47(69)40(62-48(70)42-20-12-25-65(42)51(41)73)27-31-21-22-32-13-5-6-14-33(32)26-31/h5-8,13-15,17,21-22,26,30,36,38-43,59H,3-4,9-12,16,18-20,23-25,27-29,53H2,1-2H3,(H2,54,67)(H,57,66)(H,60,71)(H,61,69)(H,62,70)(H,63,68)(H4,55,56,58)/t36-,38-,39-,40+,41-,42-,43-/m0/s1

Standard InChI Key:  GMQARNNOLSBJMA-VIONFHLBSA-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: 1006.22

Molecular Weight (Monoisotopic): 1005.5549

AlogP:

#Rotatable Bonds:

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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