ID: ALA3740606

Max Phase: Preclinical

Molecular Formula: C23H16BrF2NO

Molecular Weight: 440.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c(C(Nc2ccccc2)c2c(F)cc(Br)cc2F)ccc2ccccc12

Standard InChI:  InChI=1S/C23H16BrF2NO/c24-15-12-19(25)21(20(26)13-15)22(27-16-7-2-1-3-8-16)18-11-10-14-6-4-5-9-17(14)23(18)28/h1-13,22,27-28H

Standard InChI Key:  IZLZMEQLFUZWSE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 440.29

Molecular Weight (Monoisotopic): 439.0383

AlogP: 6.79

#Rotatable Bonds: 4

Polar Surface Area: 32.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.75

CX Basic pKa: 2.30

CX LogP: 6.69

CX LogD: 6.68

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -0.69

References

1. Mohammed I, Hampton SE, Ashall L, Hildebrandt ER, Kutlik RA, Manandhar SP, Floyd BJ, Smith HE, Dozier JK, Distefano MD, Schmidt WK, Dore TM..  (2016)  8-Hydroxyquinoline-based inhibitors of the Rce1 protease disrupt Ras membrane localization in human cells.,  24  (2): [PMID:26706114] [10.1016/j.bmc.2015.11.043]

Source

Source(1):

• Scientific Literature