ID: ALA4794121

Max Phase: Preclinical

Molecular Formula: C54H70ClN15O9

Molecular Weight: 1108.70

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]c3c(Cl)cccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O

Standard InChI:  InChI=1S/C54H70ClN15O9/c1-3-4-15-39(64-30(2)71)48(74)70-44-26-45(72)60-20-8-7-16-38(47(56)73)65-51(77)42(24-34-27-62-46-36(34)13-9-14-37(46)55)68-49(75)40(17-10-21-61-54(57)58)66-50(76)41(23-31-18-19-32-11-5-6-12-33(32)22-31)67-52(78)43(69-53(44)79)25-35-28-59-29-63-35/h5-6,9,11-14,18-19,22,27-29,38-44,62H,3-4,7-8,10,15-17,20-21,23-26H2,1-2H3,(H2,56,73)(H,59,63)(H,60,72)(H,64,71)(H,65,77)(H,66,76)(H,67,78)(H,68,75)(H,69,79)(H,70,74)(H4,57,58,61)/t38-,39-,40-,41+,42-,43-,44-/m0/s1

Standard InChI Key:  UCOANIAEMBZDQE-GLEMDPEOSA-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: 1108.70

Molecular Weight (Monoisotopic): 1107.5169

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