ID: ALA3739592

Max Phase: Preclinical

Molecular Formula: C22H17N3O3

Molecular Weight: 371.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(NC(c2ccccn2)c2ccc3cccnc3c2O)cc1

Standard InChI:  InChI=1S/C22H17N3O3/c26-21-17(11-8-14-4-3-13-24-19(14)21)20(18-5-1-2-12-23-18)25-16-9-6-15(7-10-16)22(27)28/h1-13,20,25-26H,(H,27,28)

Standard InChI Key:  JMHUSAZRQVDCAK-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: 371.40

Molecular Weight (Monoisotopic): 371.1270

AlogP: 4.24

#Rotatable Bonds: 5

Polar Surface Area: 95.34

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.91

CX Basic pKa: 4.29

CX LogP: 2.91

CX LogD: 0.82

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -1.01

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