benzyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-1-(4-oxo-4-(pyridin-2-ylmethoxy)butyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4567851

Chembl Id: CHEMBL4567851

PubChem CID: 155560361

Max Phase: Preclinical

Molecular Formula: C29H27Cl2N3O5

Molecular Weight: 568.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCC(=O)OCc1ccccn1

Standard InChI:  InChI=1S/C29H27Cl2N3O5/c1-19-26(28(36)39-17-20-8-3-2-4-9-20)27(23-13-12-21(30)16-24(23)31)33-29(37)34(19)15-7-11-25(35)38-18-22-10-5-6-14-32-22/h2-6,8-10,12-14,16,27H,7,11,15,17-18H2,1H3,(H,33,37)

Standard InChI Key:  YEIGBGZXSCTVAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4567851

   ---

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: 568.46

Molecular Weight (Monoisotopic): 567.1328

AlogP: 6.00

#Rotatable Bonds: 10

Polar Surface Area: 97.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.71

CX Basic pKa: 3.78

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.26

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