ID: ALA3422704

Max Phase: Preclinical

Molecular Formula: C13H29NO2

Molecular Weight: 231.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCC[C@@H](O)[C@@H](N)[C@@H](C)O

Standard InChI:  InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-10-12(16)13(14)11(2)15/h11-13,15-16H,3-10,14H2,1-2H3/t11-,12-,13+/m1/s1

Standard InChI Key:  NKFBENVWJRDLEM-UPJWGTAASA-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: 231.38

Molecular Weight (Monoisotopic): 231.2198

AlogP: 2.20

#Rotatable Bonds: 10

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.36

CX LogP: 2.52

CX LogD: 0.59

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.50

Np Likeness Score: 0.88

References

1. Silveira-Dorta G, Sousa IJ, Fernandes MX, Martín VS, Padrón JM..  (2015)  Synthesis and identification of unprecedented selective inhibitors of CK1ε.,  96  [PMID:25899335] [10.1016/j.ejmech.2015.03.046]

Source

Source(1):

• Scientific Literature