ID: ALA3739709

Max Phase: Preclinical

Molecular Formula: C22H18N2

Molecular Weight: 310.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(NC(c2ccccc2)c2ccc3cccnc3c2)cc1

Standard InChI:  InChI=1S/C22H18N2/c1-3-8-18(9-4-1)22(24-20-11-5-2-6-12-20)19-14-13-17-10-7-15-23-21(17)16-19/h1-16,22,24H

Standard InChI Key:  PILXSNKBDOUMSA-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: 310.40

Molecular Weight (Monoisotopic): 310.1470

AlogP: 5.44

#Rotatable Bonds: 4

Polar Surface Area: 24.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.13

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -1.10

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