(2R,3S,4R)-3-aminononadecane-2,4-diol

ID: ALA3422705

Chembl Id: CHEMBL3422705

PubChem CID: 118735815

Max Phase: Preclinical

Molecular Formula: C19H41NO2

Molecular Weight: 315.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19(20)17(2)21/h17-19,21-22H,3-16,20H2,1-2H3/t17-,18-,19+/m1/s1

Standard InChI Key:  HPIGIWBWNZJIGV-QRVBRYPASA-N

Alternative Forms

1. Parent:

   

   ALA3422705

   ---

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

Calculated Properties

Molecular Weight: 315.54

Molecular Weight (Monoisotopic): 315.3137

AlogP: 4.54

#Rotatable Bonds: 16

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: 5.19

CX LogD: 3.26

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.37

Np Likeness Score: 0.64

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