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

ID: ALA4459521

Chembl Id: CHEMBL4459521

PubChem CID: 155527490

Max Phase: Preclinical

Molecular Formula: C33H29Cl2N3O5

Molecular Weight: 618.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCC(=O)OCc1ccc2ccccc2n1

Standard InChI:  InChI=1S/C33H29Cl2N3O5/c1-21-30(32(40)43-19-22-8-3-2-4-9-22)31(26-16-14-24(34)18-27(26)35)37-33(41)38(21)17-7-12-29(39)42-20-25-15-13-23-10-5-6-11-28(23)36-25/h2-6,8-11,13-16,18,31H,7,12,17,19-20H2,1H3,(H,37,41)

Standard InChI Key:  RWYPJFOXXIMVHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459521

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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: 618.52

Molecular Weight (Monoisotopic): 617.1484

AlogP: 7.15

#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: 12.72

CX Basic pKa: 3.17

CX LogP: 6.15

CX LogD: 6.15

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -0.98

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