ID: ALA4780566

Max Phase: Preclinical

Molecular Formula: C25H49NO

Molecular Weight: 379.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCC[C@H](O)C[C@@H]1C=CCCN1C

Standard InChI:  InChI=1S/C25H49NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(27)23-24-20-18-19-22-26(24)2/h18,20,24-25,27H,3-17,19,21-23H2,1-2H3/t24-,25-/m0/s1

Standard InChI Key:  QICPFRBOCNVIQU-DQEYMECFSA-N

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

Properties

Molecular Weight: 379.67

Molecular Weight (Monoisotopic): 379.3814

AlogP: 7.26

#Rotatable Bonds: 18

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.96

CX LogP: 7.87

CX LogD: 6.30

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.20

Np Likeness Score: 0.88

References

1. Kouba S,Braire J,Félix R,Chantôme A,Jaffrès PA,Lebreton J,Dubreuil D,Pipelier M,Zhang X,Trebak M,Vandier C,Mathé-Allainmat M,Potier-Cartereau M.  (2020)  Lipidic synthetic alkaloids as SK3 channel modulators. Synthesis and biological evaluation of 2-substituted tetrahydropyridine derivatives with potential anti-metastatic activity.,  186  [PMID:31753515] [10.1016/j.ejmech.2019.111854]

Source

Source(1):

• Scientific Literature