ID: ALA4799891

Max Phase: Preclinical

Molecular Formula: C55H73N15O9

Molecular Weight: 1088.29

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

Standard InChI:  InChI=1S/C55H73N15O9/c1-3-4-16-41(64-32(2)71)49(74)70-46-28-47(72)60-22-11-9-18-40(48(56)73)65-52(77)44(26-36-29-62-39-17-8-7-15-38(36)39)68-50(75)42(19-10-12-23-61-55(57)58)66-51(76)43(25-33-20-21-34-13-5-6-14-35(34)24-33)67-53(78)45(69-54(46)79)27-37-30-59-31-63-37/h5-8,13-15,17,20-21,24,29-31,40-46,62H,3-4,9-12,16,18-19,22-23,25-28H2,1-2H3,(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)/t40-,41-,42-,43+,44-,45-,46-/m0/s1

Standard InChI Key:  VJUGSZWVYVMRBR-WSUOKSENSA-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: 1088.29

Molecular Weight (Monoisotopic): 1087.5716

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