4-((1-(Cyclooctylamino)-1-oxohexan-2-yl)oxy)-5-(cyclopentylethynyl)-2-hydroxybenzoic acid

ID: ALA3426909

Chembl Id: CHEMBL3426909

PubChem CID: 118737458

Max Phase: Preclinical

Molecular Formula: C28H39NO5

Molecular Weight: 469.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(Oc1cc(O)c(C(=O)O)cc1C#CC1CCCC1)C(=O)NC1CCCCCCC1

Standard InChI:  InChI=1S/C28H39NO5/c1-2-3-15-25(27(31)29-22-13-7-5-4-6-8-14-22)34-26-19-24(30)23(28(32)33)18-21(26)17-16-20-11-9-10-12-20/h18-20,22,25,30H,2-15H2,1H3,(H,29,31)(H,32,33)

Standard InChI Key:  FOEBFYZERNEXBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3426909

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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: 469.62

Molecular Weight (Monoisotopic): 469.2828

AlogP: 5.80

#Rotatable Bonds: 8

Polar Surface Area: 95.86

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.93

CX Basic pKa: ┄

CX LogP: 7.53

CX LogD: 4.05

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: 0.05

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