ID: ALA5196702

Max Phase: Preclinical

Molecular Formula: C28H28Cl2FNO3

Molecular Weight: 516.44

Representations

Canonical SMILES:  CC(=O)NCCc1ccc(O[C@H]2CC[C@@H](Oc3ccc(Cl)cc3Cl)CC2)cc1-c1cccc(F)c1

Standard InChI:  InChI=1S/C28H28Cl2FNO3/c1-18(33)32-14-13-19-5-7-25(17-26(19)20-3-2-4-22(31)15-20)34-23-8-10-24(11-9-23)35-28-12-6-21(29)16-27(28)30/h2-7,12,15-17,23-24H,8-11,13-14H2,1H3,(H,32,33)/t23-,24+

Standard InChI Key:  OKQCSQRUZWODDN-PSWAGMNNSA-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: 516.44

Molecular Weight (Monoisotopic): 515.1430

AlogP: 7.25

#Rotatable Bonds: 8

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.79

CX LogD: 6.79

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.62

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