ID: ALA5197261

Max Phase: Preclinical

Molecular Formula: C29H32FNO2S

Molecular Weight: 477.65

Representations

Canonical SMILES:  CC(=O)NCCc1ccc(O[C@@H]2CCC[C@@H](SCc3ccccc3)C2)cc1-c1cccc(F)c1

Standard InChI:  InChI=1S/C29H32FNO2S/c1-21(32)31-16-15-23-13-14-27(19-29(23)24-9-5-10-25(30)17-24)33-26-11-6-12-28(18-26)34-20-22-7-3-2-4-8-22/h2-5,7-10,13-14,17,19,26,28H,6,11-12,15-16,18,20H2,1H3,(H,31,32)/t26-,28-/m1/s1

Standard InChI Key:  LOEWYDPWEZEHJM-IXCJQBJRSA-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: 477.65

Molecular Weight (Monoisotopic): 477.2138

AlogP: 6.79

#Rotatable Bonds: 9

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.33

CX LogD: 6.33

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.39

References

1. Meka PN, Amatya E, Kaur S, Banerjee M, Zuo A, Dobrowsky RT, Blagg BSJ..  (2022)  Synthesis and evaluation of 3'- and 4'-substituted cyclohexyl noviomimetics that modulate mitochondrial respiration.,  70  [PMID:35905686] [10.1016/j.bmc.2022.116940]

Source

Source(1):

• Scientific Literature