ID: ALA5201824

Max Phase: Preclinical

Molecular Formula: C75H101N21O16

Molecular Weight: 1552.76

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C75H101N21O16/c1-4-5-21-52(91-73(112)63(42(2)3)96-64(103)50(76)31-45-25-27-48(97)28-26-45)65(104)85-39-60(98)88-58(35-47-38-81-41-87-47)71(110)93-56(33-44-18-10-7-11-19-44)69(108)89-54(24-15-30-83-75(79)80)68(107)94-57(34-46-37-84-51-22-13-12-20-49(46)51)70(109)95-59(36-61(99)100)72(111)90-53(23-14-29-82-74(77)78)67(106)92-55(66(105)86-40-62(101)102)32-43-16-8-6-9-17-43/h6-13,16-20,22,25-28,37-38,41-42,50,52-59,63,84,97H,4-5,14-15,21,23-24,29-36,39-40,76H2,1-3H3,(H,81,87)(H,85,104)(H,86,105)(H,88,98)(H,89,108)(H,90,111)(H,91,112)(H,92,106)(H,93,110)(H,94,107)(H,95,109)(H,96,103)(H,99,100)(H,101,102)(H4,77,78,82)(H4,79,80,83)/t50-,52-,53-,54-,55-,56-,57+,58-,59-,63-/m0/s1

Standard InChI Key:  FLQGGHIOZAPIQO-QHOGLUOCSA-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: 1552.76

Molecular Weight (Monoisotopic): 1551.7735

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