ID: ALA3741673

Max Phase: Preclinical

Molecular Formula: C23H18BrNO

Molecular Weight: 404.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c(C(Nc2ccccc2)c2ccccc2)cc(Br)c2ccccc12

Standard InChI:  InChI=1S/C23H18BrNO/c24-21-15-20(23(26)19-14-8-7-13-18(19)21)22(16-9-3-1-4-10-16)25-17-11-5-2-6-12-17/h1-15,22,25-26H

Standard InChI Key:  OCSHEBWCPJBUQL-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: 404.31

Molecular Weight (Monoisotopic): 403.0572

AlogP: 6.51

#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: 8.31

CX Basic pKa: 2.51

CX LogP: 6.41

CX LogD: 6.36

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -0.58

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