ID: ALA3740034

Max Phase: Preclinical

Molecular Formula: C23H17FN2O3

Molecular Weight: 388.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(NC(c2ccc(F)cc2)c2ccc3cccnc3c2O)cc1

Standard InChI:  InChI=1S/C23H17FN2O3/c24-17-8-3-15(4-9-17)20(26-18-10-5-16(6-11-18)23(28)29)19-12-7-14-2-1-13-25-21(14)22(19)27/h1-13,20,26-27H,(H,28,29)

Standard InChI Key:  NTZWCBKEWMKKBJ-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: 388.40

Molecular Weight (Monoisotopic): 388.1223

AlogP: 4.98

#Rotatable Bonds: 5

Polar Surface Area: 82.45

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.90

CX Basic pKa: 4.26

CX LogP: 4.04

CX LogD: 1.95

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -1.12

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