benzyl 4-(2,4-dichlorophenyl)-1-(4-(2-methoxyethoxy)-4-oxobutyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4455907

Chembl Id: CHEMBL4455907

PubChem CID: 155525361

Max Phase: Preclinical

Molecular Formula: C26H28Cl2N2O6

Molecular Weight: 535.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOC(=O)CCCN1C(=O)NC(c2ccc(Cl)cc2Cl)C(C(=O)OCc2ccccc2)=C1C

Standard InChI:  InChI=1S/C26H28Cl2N2O6/c1-17-23(25(32)36-16-18-7-4-3-5-8-18)24(20-11-10-19(27)15-21(20)28)29-26(33)30(17)12-6-9-22(31)35-14-13-34-2/h3-5,7-8,10-11,15,24H,6,9,12-14,16H2,1-2H3,(H,29,33)

Standard InChI Key:  XPAYLNCRKJPXII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4455907

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 535.42

Molecular Weight (Monoisotopic): 534.1324

AlogP: 5.05

#Rotatable Bonds: 11

Polar Surface Area: 94.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.81

CX Basic pKa:

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.02

References

1. Chiang AN, Liang M, Dominguez-Meijide A, Masaracchia C, Goeckeler-Fried JL, Mazzone CS, Newhouse DW, Kendsersky NM, Yates ME, Manos-Turvey A, Needham PG, Outeiro TF, Wipf P, Brodsky JL..  (2019)  Synthesis and evaluation of esterified Hsp70 agonists in cellular models of protein aggregation and folding.,  27  (1): [PMID:30528127] [10.1016/j.bmc.2018.11.011]

Source

Source(1):

• Scientific Literature