ID: ALA3422703

Max Phase: Preclinical

Molecular Formula: C24H43NO2

Molecular Weight: 377.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C24H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)23(25)20-21-16-18-22(26)19-17-21/h16-19,23-24,26-27H,2-15,20,25H2,1H3/t23-,24+/m0/s1

Standard InChI Key:  QMJQSFDECLZDKQ-BJKOFHAPSA-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: 377.61

Molecular Weight (Monoisotopic): 377.3294

AlogP: 6.10

#Rotatable Bonds: 17

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.33

CX Basic pKa: 9.38

CX LogP: 6.85

CX LogD: 5.14

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: 0.74

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