4-(((4-Bromo-2,6-difluorophenyl)(1-hydroxynaphthalen-2-yl)methyl)amino)benzoic acid

ID: ALA3741765

Chembl Id: CHEMBL3741765

PubChem CID: 127042065

Max Phase: Preclinical

Molecular Formula: C24H16BrF2NO3

Molecular Weight: 484.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(NC(c2ccc3ccccc3c2O)c2c(F)cc(Br)cc2F)cc1

Standard InChI:  InChI=1S/C24H16BrF2NO3/c25-15-11-19(26)21(20(27)12-15)22(28-16-8-5-14(6-9-16)24(30)31)18-10-7-13-3-1-2-4-17(13)23(18)29/h1-12,22,28-29H,(H,30,31)

Standard InChI Key:  WXTOQNUFOOGRGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3741765

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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: 484.30

Molecular Weight (Monoisotopic): 483.0282

AlogP: 6.49

#Rotatable Bonds: 5

Polar Surface Area: 69.56

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.71

CX Basic pKa: 0.78

CX LogP: 6.35

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -0.65

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