5-(2,5-dichlorophenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)furan-2-carboxamide

ID: ALA3754324

Chembl Id: CHEMBL3754324

PubChem CID: 1266829

Max Phase: Preclinical

Molecular Formula: C22H21Cl2N3O2

Molecular Weight: 430.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1

Standard InChI:  InChI=1S/C22H21Cl2N3O2/c1-26-10-12-27(13-11-26)17-5-3-16(4-6-17)25-22(28)21-9-8-20(29-21)18-14-15(23)2-7-19(18)24/h2-9,14H,10-13H2,1H3,(H,25,28)

Standard InChI Key:  QHZBBYLAKDGXAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3754324

   5-(2,5-dichlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide

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: 430.33

Molecular Weight (Monoisotopic): 429.1011

AlogP: 5.26

#Rotatable Bonds: 4

Polar Surface Area: 48.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.85

CX LogP: 4.86

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.89

References

1. Bujak A, Stefaniak F, Zdzalik D, Grygielewicz P, Dymek B, Zagozda M, Gunerka P, Lamparska-Przybysz M, Dubiel K, Wieczorek M, Dzwonek K.  (2015)  Discovery of TRAF-2 and NCK-interacting kinase (TNIK) inhibitors by ligand-based virtual screening methods,  6  (8): [10.1039/C5MD00090D]

Source

Source(1):

• Scientific Literature