ID: ALA4800268

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]c3ccc(Cl)cc23)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/c1-3-4-12-40(64-30(2)71)48(74)70-45-26-46(72)60-19-8-7-13-39(47(56)73)65-51(77)43(23-34-27-62-38-18-17-35(55)24-37(34)38)68-49(75)41(14-9-20-61-54(57)58)66-50(76)42(22-31-15-16-32-10-5-6-11-33(32)21-31)67-52(78)44(69-53(45)79)25-36-28-59-29-63-36/h5-6,10-11,15-18,21,24,27-29,39-45,62H,3-4,7-9,12-14,19-20,22-23,25-26H2,1-2H3,(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)/t39-,40-,41-,42+,43-,44-,45-/m0/s1

Standard InChI Key:  HVLGSWMYZPWZTD-XOJVSUSESA-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