ID: ALA652

Max Phase: Approved

First Approval: 1985

Molecular Formula: C17H20F6N2O3

Molecular Weight: 414.35

Molecule Type: Small molecule

Representations

Synonyms (3): Flecainide | NSC-719273 | THN-102 COMPONENT FLECAINIDE
Synonyms from Alternative Forms(3):

Canonical SMILES:  O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F

Standard InChI:  InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)

Standard InChI Key:  DJBNUMBKLMJRSA-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: Yes

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: Yes

Chirality: No

Availability: Yes

Prodrug: No

Properties

Molecular Weight: 414.35

Molecular Weight (Monoisotopic): 414.1378

AlogP: 3.44

#Rotatable Bonds: 7

Polar Surface Area: 59.59

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.68

CX Basic pKa: 9.62

CX LogP: 3.19

CX LogD: 1.01

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -0.90

References

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Source

Source(8):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• AstraZeneca Deposited Data
• Patent Bioactivity Data
• WHO Anatomical Therapeutic Chemical Classification
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6