ID: ALA3742211

Max Phase: Preclinical

Molecular Formula: C27H27NO

Molecular Weight: 381.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(NC(c2ccccc2)c2ccc3ccccc3c2O)cc1

Standard InChI:  InChI=1S/C27H27NO/c1-27(2,3)21-14-16-22(17-15-21)28-25(20-10-5-4-6-11-20)24-18-13-19-9-7-8-12-23(19)26(24)29/h4-18,25,28-29H,1-3H3

Standard InChI Key:  SJAQOHPWEWPNRP-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: 381.52

Molecular Weight (Monoisotopic): 381.2093

AlogP: 7.04

#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: 2.80

CX LogP: 7.19

CX LogD: 7.17

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.78

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