ID: ALA2003928

Max Phase: Preclinical

Molecular Formula: C23H20N2O

Molecular Weight: 340.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(c2ccccc2)c2ccc3cccnc3c2O)cc1

Standard InChI:  InChI=1S/C23H20N2O/c1-16-9-12-19(13-10-16)25-21(17-6-3-2-4-7-17)20-14-11-18-8-5-15-24-22(18)23(20)26/h2-15,21,25-26H,1H3

Standard InChI Key:  HUMXPASVXGPBQJ-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: 340.43

Molecular Weight (Monoisotopic): 340.1576

AlogP: 5.45

#Rotatable Bonds: 4

Polar Surface Area: 45.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.53

CX Basic pKa: 4.46

CX LogP: 5.32

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays