4-((1-(((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-amino)-1-oxohexan-2-yl)oxy)-2-hydroxy-5-((3-(trifluoromethyl)-phenyl)ethynyl)benzoic acid

ID: ALA3426912

Chembl Id: CHEMBL3426912

PubChem CID: 118737461

Max Phase: Preclinical

Molecular Formula: C31H28F3NO7

Molecular Weight: 583.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1cccc(C(F)(F)F)c1)C(=O)NCC1COc2ccccc2O1

Standard InChI:  InChI=1S/C31H28F3NO7/c1-2-3-9-27(29(37)35-17-22-18-40-25-10-4-5-11-26(25)41-22)42-28-16-24(36)23(30(38)39)15-20(28)13-12-19-7-6-8-21(14-19)31(32,33)34/h4-8,10-11,14-16,22,27,36H,2-3,9,17-18H2,1H3,(H,35,37)(H,38,39)

Standard InChI Key:  SPWPCOGCDLEFDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3426912

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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: 583.56

Molecular Weight (Monoisotopic): 583.1818

AlogP: 5.40

#Rotatable Bonds: 9

Polar Surface Area: 114.32

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.93

CX Basic pKa: ┄

CX LogP: 7.07

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -0.43

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