ID: ALA4793821

Max Phase: Preclinical

Molecular Formula: C55H71N17O8

Molecular Weight: 1098.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cnnn2CCCC[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/C55H71N17O8/c1-3-4-15-42(64-32(2)73)49(75)70-47-27-38-30-63-71-72(38)22-10-9-17-41(48(56)74)65-52(78)45(25-36-28-61-40-16-8-7-14-39(36)40)68-50(76)43(18-11-21-60-55(57)58)66-51(77)44(24-33-19-20-34-12-5-6-13-35(34)23-33)67-53(79)46(69-54(47)80)26-37-29-59-31-62-37/h5-8,12-14,16,19-20,23,28-31,41-47,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,56,74)(H,59,62)(H,64,73)(H,65,78)(H,66,77)(H,67,79)(H,68,76)(H,69,80)(H,70,75)(H4,57,58,60)/t41-,42-,43-,44+,45-,46-,47-/m0/s1

Standard InChI Key:  DYRPZKYWKBUEOV-MREPYCEBSA-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: 1098.28

Molecular Weight (Monoisotopic): 1097.5672

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