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

ID: ALA4439386

Chembl Id: CHEMBL4439386

PubChem CID: 155514051

Max Phase: Preclinical

Molecular Formula: C17H13Cl2N3O3

Molecular Weight: 378.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(Nc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(N)=O)c1

Standard InChI:  InChI=1S/C17H13Cl2N3O3/c1-25-9-4-2-3-8(7-9)21-17-13(16(20)24)15(23)12-10(18)5-6-11(19)14(12)22-17/h2-7H,1H3,(H2,20,24)(H2,21,22,23)

Standard InChI Key:  AIUYJAGGBBOWHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4439386

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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: 378.22

Molecular Weight (Monoisotopic): 377.0334

AlogP: 3.69

#Rotatable Bonds: 4

Polar Surface Area: 97.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.45

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -0.87

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