ID: ALA5177536

Max Phase: Preclinical

Molecular Formula: C64H81N15O10

Molecular Weight: 1220.45

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](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C64H81N15O10/c1-3-4-19-48(72-37(2)80)57(83)76-52-34-55(81)68-27-12-11-22-47(56(65)82)73-60(86)51(32-41-35-70-45-20-9-7-17-43(41)45)75-58(84)49(23-13-28-69-64(66)67)74-59(85)50(31-38-25-26-39-15-5-6-16-40(39)30-38)77-62(88)54-24-14-29-79(54)63(89)53(78-61(52)87)33-42-36-71-46-21-10-8-18-44(42)46/h5-10,15-18,20-21,25-26,30,35-36,47-54,70-71H,3-4,11-14,19,22-24,27-29,31-34H2,1-2H3,(H2,65,82)(H,68,81)(H,72,80)(H,73,86)(H,74,85)(H,75,84)(H,76,83)(H,77,88)(H,78,87)(H4,66,67,69)/t47-,48-,49-,50+,51-,52-,53-,54-/m0/s1

Standard InChI Key:  DZVWJVDDMNYSPR-LMHASDJUSA-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: 1220.45

Molecular Weight (Monoisotopic): 1219.6291

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