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

ID: ALA4446589

Chembl Id: CHEMBL4446589

PubChem CID: 155518778

Max Phase: Preclinical

Molecular Formula: C29H33Cl2N3O6

Molecular Weight: 590.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCC(=O)OCCN1CCOCC1

Standard InChI:  InChI=1S/C29H33Cl2N3O6/c1-20-26(28(36)40-19-21-6-3-2-4-7-21)27(23-10-9-22(30)18-24(23)31)32-29(37)34(20)11-5-8-25(35)39-17-14-33-12-15-38-16-13-33/h2-4,6-7,9-10,18,27H,5,8,11-17,19H2,1H3,(H,32,37)

Standard InChI Key:  QDASMVCPOKJBEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446589

   ---

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: 590.50

Molecular Weight (Monoisotopic): 589.1746

AlogP: 4.73

#Rotatable Bonds: 11

Polar Surface Area: 97.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.84

CX Basic pKa: 6.19

CX LogP: 3.99

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.38

Np Likeness Score: -1.19

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