ID: ALA5196957

Max Phase: Preclinical

Molecular Formula: C25H27ClF2N4O

Molecular Weight: 472.97

Representations

Canonical SMILES:  CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccccc2Cl)[C@H](c2ccc(F)cc2F)C1

Standard InChI:  InChI=1S/C25H27ClF2N4O/c1-25(2,3)32-14-19(18-9-8-17(27)12-22(18)28)20(15-32)23(33)30-24-29-10-11-31(24)13-16-6-4-5-7-21(16)26/h4-12,19-20H,13-15H2,1-3H3,(H,29,30,33)/t19-,20+/m0/s1

Standard InChI Key:  YJRFLFBDLMXREP-VQTJNVASSA-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: 472.97

Molecular Weight (Monoisotopic): 472.1841

AlogP: 5.32

#Rotatable Bonds: 5

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: 8.44

CX Basic pKa: 9.12

CX LogP: 4.75

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -1.43

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