ID: ALA3740917

Max Phase: Preclinical

Molecular Formula: C24H17N3O3

Molecular Weight: 395.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(C(Nc2ccc(C(=O)O)cc2)c2ccc3cccnc3c2O)cc1

Standard InChI:  InChI=1S/C24H17N3O3/c25-14-15-3-5-17(6-4-15)21(27-19-10-7-18(8-11-19)24(29)30)20-12-9-16-2-1-13-26-22(16)23(20)28/h1-13,21,27-28H,(H,29,30)

Standard InChI Key:  YHIFRUGWHRCQLL-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: 395.42

Molecular Weight (Monoisotopic): 395.1270

AlogP: 4.71

#Rotatable Bonds: 5

Polar Surface Area: 106.24

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.90

CX Basic pKa: 4.26

CX LogP: 3.76

CX LogD: 1.67

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.14

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