ID: ALA5208441

Max Phase: Preclinical

Molecular Formula: C31H39ClF2N6O2

Molecular Weight: 564.68

Representations

Canonical SMILES:  CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccccc2N2CCC(C(N)=O)CC2)[C@H](c2ccc(F)cc2F)C1.Cl

Standard InChI:  InChI=1S/C31H38F2N6O2.ClH/c1-31(2,3)39-18-24(23-9-8-22(32)16-26(23)33)25(19-39)29(41)36-30-35-12-15-38(30)17-21-6-4-5-7-27(21)37-13-10-20(11-14-37)28(34)40;/h4-9,12,15-16,20,24-25H,10-11,13-14,17-19H2,1-3H3,(H2,34,40)(H,35,36,41);1H/t24-,25+;/m0./s1

Standard InChI Key:  PKIZSDFXBLJTBY-CLSOAGJSSA-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: 564.68

Molecular Weight (Monoisotopic): 564.3024

AlogP: 4.36

#Rotatable Bonds: 7

Polar Surface Area: 96.49

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.44

CX Basic pKa: 9.12

CX LogP: 3.52

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.44

Np Likeness Score: -1.32

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