4-((1-(Cyclooctylamino)-1-oxohexan-2-yl)oxy)-2-hydroxy-5-((2-methoxyphenyl)ethynyl)benzoic acid

ID: ALA3425525

Chembl Id: CHEMBL3425525

PubChem CID: 118737462

Max Phase: Preclinical

Molecular Formula: C30H37NO6

Molecular Weight: 507.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1OC)C(=O)NC1CCCCCCC1

Standard InChI:  InChI=1S/C30H37NO6/c1-3-4-15-27(29(33)31-23-13-8-6-5-7-9-14-23)37-28-20-25(32)24(30(34)35)19-22(28)18-17-21-12-10-11-16-26(21)36-2/h10-12,16,19-20,23,27,32H,3-9,13-15H2,1-2H3,(H,31,33)(H,34,35)

Standard InChI Key:  FSPRSTPGDJCWFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3425525

   ---

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: 507.63

Molecular Weight (Monoisotopic): 507.2621

AlogP: 5.67

#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: 7.35

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -0.09

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