ID: ALA4059578

Max Phase: Preclinical

Molecular Formula: C19H33F2N

Molecular Weight: 313.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC1(F)CCCC(C(CC2CCCCN2)C2CCCCC2)C1

Standard InChI:  InChI=1S/C19H33F2N/c20-19(21)11-6-9-16(14-19)18(15-7-2-1-3-8-15)13-17-10-4-5-12-22-17/h15-18,22H,1-14H2

Standard InChI Key:  HTPCCLHCCYRYJM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 313.48

Molecular Weight (Monoisotopic): 313.2581

AlogP: 5.54

#Rotatable Bonds: 4

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.58

CX LogP: 5.02

CX LogD: 2.11

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: 0.43

References

1. Tseng CC, Noordali H, Sani M, Madhani M, Grant DM, Frenneaux MP, Zanda M, Greig IR..  (2017)  Development of Fluorinated Analogues of Perhexiline with Improved Pharmacokinetic Properties and Retained Efficacy.,  60  (7): [PMID:28277663] [10.1021/acs.jmedchem.6b01592]

Source

Source(1):

• Scientific Literature