(4-(4-Chlorobenzoyl)-3-(4-chlorophenyl)piperazin-1-yl)-(pyrazolo[1,5-a]pyridin-3-yl)methanone

ID: ALA4080496

Chembl Id: CHEMBL4080496

PubChem CID: 137645707

Max Phase: Preclinical

Molecular Formula: C25H20Cl2N4O2

Molecular Weight: 479.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cnn2ccccc12)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C25H20Cl2N4O2/c26-19-8-4-17(5-9-19)23-16-29(25(33)21-15-28-31-12-2-1-3-22(21)31)13-14-30(23)24(32)18-6-10-20(27)11-7-18/h1-12,15,23H,13-14,16H2

Standard InChI Key:  XLOXMCIYIXXSJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4080496

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.37

Molecular Weight (Monoisotopic): 478.0963

AlogP: 4.98

#Rotatable Bonds: 3

Polar Surface Area: 57.92

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.91

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.66

References

1. Ito M, Tanaka T, Cary DR, Iwatani-Yoshihara M, Kamada Y, Kawamoto T, Aparicio S, Nakanishi A, Imaeda Y..  (2017)  Discovery of Novel 1,4-Diacylpiperazines as Selective and Cell-Active eIF4A3 Inhibitors.,  60  (8): [PMID:28358513] [10.1021/acs.jmedchem.6b01904]

Source

Source(1):

• Scientific Literature