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

ID: ALA3740203

Chembl Id: CHEMBL3740203

PubChem CID: 127041093

Max Phase: Preclinical

Molecular Formula: C23H17BrN2O3

Molecular Weight: 449.30

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H17BrN2O3/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:  PKCXEKWXPIBUME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740203

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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: 449.30

Molecular Weight (Monoisotopic): 448.0423

AlogP: 5.60

#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: 4.90

CX Basic pKa: 4.26

CX LogP: 4.67

CX LogD: 2.58

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -0.95

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