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

ID: ALA4471458

Chembl Id: CHEMBL4471458

PubChem CID: 155535124

Max Phase: Preclinical

Molecular Formula: C30H28Cl2N2O5

Molecular Weight: 567.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C30H28Cl2N2O5/c1-20-27(29(36)39-19-22-11-6-3-7-12-22)28(24-15-14-23(31)17-25(24)32)33-30(37)34(20)16-8-13-26(35)38-18-21-9-4-2-5-10-21/h2-7,9-12,14-15,17,28H,8,13,16,18-19H2,1H3,(H,33,37)

Standard InChI Key:  ROOPFJZTGKOJJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471458

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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: 567.47

Molecular Weight (Monoisotopic): 566.1375

AlogP: 6.60

#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: 12.79

CX Basic pKa:

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -0.85

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