2-(2-acetamido-5-chlorophenyl)-2,2-difluoro-N-(4-((6-methoxyquinolin-8-yl)amino)pentyl)acetamide

ID: ALA4796884

Chembl Id: CHEMBL4796884

PubChem CID: 162676214

Max Phase: Preclinical

Molecular Formula: C25H27ClF2N4O3

Molecular Weight: 504.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCNC(=O)C(F)(F)c2cc(Cl)ccc2NC(C)=O)c2ncccc2c1

Standard InChI:  InChI=1S/C25H27ClF2N4O3/c1-15(31-22-14-19(35-3)12-17-7-5-10-29-23(17)22)6-4-11-30-24(34)25(27,28)20-13-18(26)8-9-21(20)32-16(2)33/h5,7-10,12-15,31H,4,6,11H2,1-3H3,(H,30,34)(H,32,33)

Standard InChI Key:  KDYBMMGBVSLUTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4796884

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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: 504.97

Molecular Weight (Monoisotopic): 504.1740

AlogP: 5.34

#Rotatable Bonds: 10

Polar Surface Area: 92.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.33

CX Basic pKa: 4.07

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.09

References

1. Boechat N,Carvalho RCC,Ferreira MLG,Coutinho JP,Sa PM,Seito LN,Rosas EC,Krettli AU,Bastos MM,Pinheiro LCS.  (2020)  Antimalarial and anti-inflammatory activities of new chloroquine and primaquine hybrids: Targeting the blockade of malaria parasite transmission.,  28  (24): [PMID:33166927] [10.1016/j.bmc.2020.115832]

Source

Source(1):

• Scientific Literature