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

ID: ALA3426910

Chembl Id: CHEMBL3426910

PubChem CID: 118737459

Max Phase: Preclinical

Molecular Formula: C29H35NO5

Molecular Weight: 477.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1)C(=O)NC1CCCCCCC1

Standard InChI:  InChI=1S/C29H35NO5/c1-2-3-16-26(28(32)30-23-14-10-5-4-6-11-15-23)35-27-20-25(31)24(29(33)34)19-22(27)18-17-21-12-8-7-9-13-21/h7-9,12-13,19-20,23,26,31H,2-6,10-11,14-16H2,1H3,(H,30,32)(H,33,34)

Standard InChI Key:  GKMRUKHJUPQSIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3426910

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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: 477.60

Molecular Weight (Monoisotopic): 477.2515

AlogP: 5.66

#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: 7.50

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.22

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