4-((1-(Benzhydrylamino)-1-oxohexan-2-yl)oxy)-2-hydroxy-5-((4-(hydroxymethyl)phenyl)ethynyl)benzoic acid

ID: ALA3426911

Chembl Id: CHEMBL3426911

PubChem CID: 118737460

Max Phase: Preclinical

Molecular Formula: C35H33NO6

Molecular Weight: 563.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccc(CO)cc1)C(=O)NC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C35H33NO6/c1-2-3-14-31(34(39)36-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27)42-32-22-30(38)29(35(40)41)21-28(32)20-19-24-15-17-25(23-37)18-16-24/h4-13,15-18,21-22,31,33,37-38H,2-3,14,23H2,1H3,(H,36,39)(H,40,41)

Standard InChI Key:  WVYQSHSEPUJWAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3426911

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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: 563.65

Molecular Weight (Monoisotopic): 563.2308

AlogP: 5.83

#Rotatable Bonds: 11

Polar Surface Area: 116.09

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.93

CX Basic pKa: ┄

CX LogP: 7.56

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -0.13

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