4-((Cyclohexyl(8-hydroxyquinolin-7-yl)methyl)amino)benzoic acid

ID: ALA3740547

Chembl Id: CHEMBL3740547

PubChem CID: 127040773

Max Phase: Preclinical

Molecular Formula: C23H24N2O3

Molecular Weight: 376.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(NC(c2ccc3cccnc3c2O)C2CCCCC2)cc1

Standard InChI:  InChI=1S/C23H24N2O3/c26-22-19(13-10-16-7-4-14-24-21(16)22)20(15-5-2-1-3-6-15)25-18-11-8-17(9-12-18)23(27)28/h4,7-15,20,25-26H,1-3,5-6H2,(H,27,28)

Standard InChI Key:  VHEYDKALXFQXQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740547

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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

Calculated Properties

Molecular Weight: 376.46

Molecular Weight (Monoisotopic): 376.1787

AlogP: 5.37

#Rotatable Bonds: 5

Polar Surface Area: 82.45

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.92

CX Basic pKa: 4.27

CX LogP: 4.29

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.59

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