ID: ALA4796506

Max Phase: Preclinical

Molecular Formula: C58H71N15O9

Molecular Weight: 1122.30

Molecule Type: Unknown

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](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O

Standard InChI:  InChI=1S/C58H71N15O9/c1-3-4-14-44(66-33(2)74)52(77)73-49-29-50(75)63-23-10-9-16-43(51(59)76)68-55(80)47(27-38-30-64-42-15-8-7-13-41(38)42)71-53(78)45(25-34-18-21-39(22-19-34)67-58(60)61)69-54(79)46(26-35-17-20-36-11-5-6-12-37(36)24-35)70-56(81)48(72-57(49)82)28-40-31-62-32-65-40/h5-8,11-13,15,17-22,24,30-32,43-49,64H,3-4,9-10,14,16,23,25-29H2,1-2H3,(H2,59,76)(H,62,65)(H,63,75)(H,66,74)(H,68,80)(H,69,79)(H,70,81)(H,71,78)(H,72,82)(H,73,77)(H4,60,61,67)/t43-,44-,45-,46+,47-,48-,49-/m0/s1

Standard InChI Key:  MVOJCCPELUKPBN-CIVCGVONSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1122.30

Molecular Weight (Monoisotopic): 1121.5559

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. Martin C,Gimenez LE,Williams SY,Jing Y,Wu Y,Hollanders C,Van der Poorten O,Gonzalez S,Van Holsbeeck K,Previti S,Lamouroux A,Zhao S,Tourwé D,Stevens RC,Cone RD,Ballet S.  (2021)  Structure-Based Design of Melanocortin 4 Receptor Ligands Based on the SHU-9119-hMC4R Cocrystal Structure†.,  64  (1.0): [PMID:33190475] [10.1021/acs.jmedchem.0c01620]

Source

Source(1):

• Scientific Literature