4-((1-(Cyclohexylamino)-1-oxohexan-2-yl)oxy)-2-hydroxy-5-((2-(trifluoromethoxy)phenyl)ethynyl)benzoic acid

ID: ALA3426913

Chembl Id: CHEMBL3426913

PubChem CID: 118737463

Max Phase: Preclinical

Molecular Formula: C28H30F3NO6

Molecular Weight: 533.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1OC(F)(F)F)C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C28H30F3NO6/c1-2-3-12-24(26(34)32-20-10-5-4-6-11-20)37-25-17-22(33)21(27(35)36)16-19(25)15-14-18-9-7-8-13-23(18)38-28(29,30)31/h7-9,13,16-17,20,24,33H,2-6,10-12H2,1H3,(H,32,34)(H,35,36)

Standard InChI Key:  DPPSTFALTNIFPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3426913

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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: 533.54

Molecular Weight (Monoisotopic): 533.2025

AlogP: 5.78

#Rotatable Bonds: 9

Polar Surface Area: 105.09

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.93

CX Basic pKa: ┄

CX LogP: 8.05

CX LogD: 4.56

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -0.35

References

1. He Y, Guo X, Yu ZH, Wu L, Gunawan AM, Zhang Y, Dixon JE, Zhang ZY..  (2015)  A potent and selective inhibitor for the UBLCP1 proteasome phosphatase.,  23  (12): [PMID:25907364] [10.1016/j.bmc.2015.03.066]

Source

Source(1):

• Scientific Literature