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

ID: ALA4474778

Chembl Id: CHEMBL4474778

PubChem CID: 155537206

Max Phase: Preclinical

Molecular Formula: C30H27Cl2FN2O5

Molecular Weight: 585.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCC(=O)OCc1ccccc1F

Standard InChI:  InChI=1S/C30H27Cl2FN2O5/c1-19-27(29(37)40-17-20-8-3-2-4-9-20)28(23-14-13-22(31)16-24(23)32)34-30(38)35(19)15-7-12-26(36)39-18-21-10-5-6-11-25(21)33/h2-6,8-11,13-14,16,28H,7,12,15,17-18H2,1H3,(H,34,38)

Standard InChI Key:  PIARUMVYNVZAJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4474778

   ---

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: 585.46

Molecular Weight (Monoisotopic): 584.1281

AlogP: 6.74

#Rotatable Bonds: 10

Polar Surface Area: 84.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.65

CX Basic pKa:

CX LogP: 6.06

CX LogD: 6.06

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.16

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