ID: ALA3741937

Max Phase: Preclinical

Molecular Formula: C24H18BrNO3

Molecular Weight: 448.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(NC(c2ccc(Br)cc2)c2ccc3ccccc3c2O)cc1

Standard InChI:  InChI=1S/C24H18BrNO3/c25-18-10-5-16(6-11-18)22(26-19-12-7-17(8-13-19)24(28)29)21-14-9-15-3-1-2-4-20(15)23(21)27/h1-14,22,26-27H,(H,28,29)

Standard InChI Key:  JFERHQFYDYZVIT-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: 448.32

Molecular Weight (Monoisotopic): 447.0470

AlogP: 6.21

#Rotatable Bonds: 5

Polar Surface Area: 69.56

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.71

CX Basic pKa: 0.99

CX LogP: 6.07

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -0.68

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