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

ID: ALA4456988

Chembl Id: CHEMBL4456988

PubChem CID: 155525881

Max Phase: Preclinical

Molecular Formula: C16H10Cl2FN3O2

Molecular Weight: 366.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(Nc2ccc(F)cc2)[nH]c2c(Cl)ccc(Cl)c2c1=O

Standard InChI:  InChI=1S/C16H10Cl2FN3O2/c17-9-5-6-10(18)13-11(9)14(23)12(15(20)24)16(22-13)21-8-3-1-7(19)2-4-8/h1-6H,(H2,20,24)(H2,21,22,23)

Standard InChI Key:  ODJWEGPHVAQXDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456988

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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: 366.18

Molecular Weight (Monoisotopic): 365.0134

AlogP: 3.82

#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: 11.45

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -1.04

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