ID: ALA4797266

Max Phase: Preclinical

Molecular Formula: C57H75N15O9

Molecular Weight: 1114.32

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC1CCCCC1)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](Cc2cnc[nH]2)NC1=O

Standard InChI:  InChI=1S/C57H75N15O9/c1-33(73)66-44(25-34-12-3-2-4-13-34)52(77)72-48-29-49(74)62-22-10-9-18-42(50(58)75)67-54(79)46(27-38-30-64-41-17-8-7-16-40(38)41)70-51(76)43(19-11-23-63-57(59)60)68-53(78)45(26-35-20-21-36-14-5-6-15-37(36)24-35)69-55(80)47(71-56(48)81)28-39-31-61-32-65-39/h5-8,14-17,20-21,24,30-32,34,42-48,64H,2-4,9-13,18-19,22-23,25-29H2,1H3,(H2,58,75)(H,61,65)(H,62,74)(H,66,73)(H,67,79)(H,68,78)(H,69,80)(H,70,76)(H,71,81)(H,72,77)(H4,59,60,63)/t42-,43-,44-,45+,46-,47-,48-/m0/s1

Standard InChI Key:  NMXSKMOZDYUBHU-JLQGYNGPSA-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: 1114.32

Molecular Weight (Monoisotopic): 1113.5872

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