ID: ALA4795842

Max Phase: Preclinical

Molecular Formula: C60H75N15O9

Molecular Weight: 1150.36

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](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(-c3cccc4ccccc34)c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O

Standard InChI:  InChI=1S/C60H75N15O9/c1-3-4-21-46(69-35(2)76)54(79)75-51-31-52(77)65-25-10-9-23-45(53(61)78)70-57(82)49(29-39-32-67-44-22-8-7-19-43(39)44)73-55(80)47(24-13-26-66-60(62)63)71-56(81)48(72-58(83)50(74-59(51)84)30-40-33-64-34-68-40)28-36-14-11-17-38(27-36)42-20-12-16-37-15-5-6-18-41(37)42/h5-8,11-12,14-20,22,27,32-34,45-51,67H,3-4,9-10,13,21,23-26,28-31H2,1-2H3,(H2,61,78)(H,64,68)(H,65,77)(H,69,76)(H,70,82)(H,71,81)(H,72,83)(H,73,80)(H,74,84)(H,75,79)(H4,62,63,66)/t45-,46-,47-,48+,49-,50-,51-/m0/s1

Standard InChI Key:  VPORMYBONMHESW-YJLRWSCOSA-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: 1150.36

Molecular Weight (Monoisotopic): 1149.5872

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