5-(Cyclopentylethynyl)-4-((1-((2,3-dihydrobenzo[b][1,4]-dioxin-6-yl)amino)-1-oxohexan-2-yl)oxy)-2-hydroxybenzoic acid

ID: ALA3426908

Chembl Id: CHEMBL3426908

PubChem CID: 118737457

Max Phase: Preclinical

Molecular Formula: C28H31NO7

Molecular Weight: 493.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(Oc1cc(O)c(C(=O)O)cc1C#CC1CCCC1)C(=O)Nc1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C28H31NO7/c1-2-3-8-24(27(31)29-20-11-12-23-26(16-20)35-14-13-34-23)36-25-17-22(30)21(28(32)33)15-19(25)10-9-18-6-4-5-7-18/h11-12,15-18,24,30H,2-8,13-14H2,1H3,(H,29,31)(H,32,33)

Standard InChI Key:  VZRRSMKKXNEYFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3426908

   ---

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: 493.56

Molecular Weight (Monoisotopic): 493.2101

AlogP: 4.98

#Rotatable Bonds: 8

Polar Surface Area: 114.32

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.93

CX Basic pKa: ┄

CX LogP: 6.37

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -0.24

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