(4-(4-Chlorobenzoyl)-3-(4-chlorophenyl)piperazin-1-yl)(1-phenyl-1H-pyrazol-3-yl)methanone

ID: ALA4060883

Chembl Id: CHEMBL4060883

PubChem CID: 137634752

Max Phase: Preclinical

Molecular Formula: C27H22Cl2N4O2

Molecular Weight: 505.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccn(-c2ccccc2)n1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C27H22Cl2N4O2/c28-21-10-6-19(7-11-21)25-18-31(16-17-32(25)26(34)20-8-12-22(29)13-9-20)27(35)24-14-15-33(30-24)23-4-2-1-3-5-23/h1-15,25H,16-18H2

Standard InChI Key:  XBKHLFAWUYOVIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4060883

   ---

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: 505.41

Molecular Weight (Monoisotopic): 504.1120

AlogP: 5.52

#Rotatable Bonds: 4

Polar Surface Area: 58.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.82

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