ID: ALA3740962

Max Phase: Preclinical

Molecular Formula: C24H19NO3

Molecular Weight: 369.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(NC(c2ccccc2)c2ccc3ccccc3c2O)cc1

Standard InChI:  InChI=1S/C24H19NO3/c26-23-20-9-5-4-6-16(20)12-15-21(23)22(17-7-2-1-3-8-17)25-19-13-10-18(11-14-19)24(27)28/h1-15,22,25-26H,(H,27,28)

Standard InChI Key:  SWAUPVBFZRAFSM-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: 369.42

Molecular Weight (Monoisotopic): 369.1365

AlogP: 5.45

#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: 5.30

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.44

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