5,8-dichloro-2-(2,4-dichlorophenylamino)-4-oxo-1,4-dihydroquinoline-3-carboxamide

ID: ALA4439278

Chembl Id: CHEMBL4439278

PubChem CID: 155514030

Max Phase: Preclinical

Molecular Formula: C16H9Cl4N3O2

Molecular Weight: 417.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc(Cl)c2c1=O

Standard InChI:  InChI=1S/C16H9Cl4N3O2/c17-6-1-4-10(9(20)5-6)22-16-12(15(21)25)14(24)11-7(18)2-3-8(19)13(11)23-16/h1-5H,(H2,21,25)(H2,22,23,24)

Standard InChI Key:  WSTLBEWBBCSETN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4439278

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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: 417.08

Molecular Weight (Monoisotopic): 414.9449

AlogP: 4.98

#Rotatable Bonds: 3

Polar Surface Area: 87.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.33

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -0.93

References

1. Lim D, Byun WG, Park SB..  (2018)  Restoring Let-7 microRNA Biogenesis Using a Small-Molecule Inhibitor of the Protein-RNA Interaction.,  9  (12): [PMID:30613323] [10.1021/acsmedchemlett.8b00323]

Source

Source(1):

• Scientific Literature