ID: ALA5194901

Max Phase: Preclinical

Molecular Formula: C28H28F2N4O

Molecular Weight: 474.56

Representations

Canonical SMILES:  CC(C)(C)N1C[C@@H](C(=O)Nc2nc3ccccc3n2-c2ccccc2)[C@H](c2ccc(F)cc2F)C1

Standard InChI:  InChI=1S/C28H28F2N4O/c1-28(2,3)33-16-21(20-14-13-18(29)15-23(20)30)22(17-33)26(35)32-27-31-24-11-7-8-12-25(24)34(27)19-9-5-4-6-10-19/h4-15,21-22H,16-17H2,1-3H3,(H,31,32,35)/t21-,22+/m0/s1

Standard InChI Key:  XZRAQIJIUMYBCW-FCHUYYIVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 474.56

Molecular Weight (Monoisotopic): 474.2231

AlogP: 5.76

#Rotatable Bonds: 4

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.31

CX Basic pKa: 9.02

CX LogP: 5.37

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.21

References

1. Sato A, Imashiro R, Tsujishima H, Tanimoto K, Miyashiro M, Chiba H, Kondo M, Yamamoto Y..  (2022)  Discovery of novel N-(1-benzyl-1H-imidazol-2-yl)amide derivatives as melanocortin 1 receptor agonists.,  78  [PMID:36367494] [10.1016/j.bmcl.2022.129040]

Source

Source(1):

• Scientific Literature