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

ID: ALA3422704

PubChem CID: 118735814

Max Phase: Preclinical

Molecular Formula: C13H29NO2

Molecular Weight: 231.38

Molecule Type: Small molecule

Names and Identifiers

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

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
   12.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9999   -1.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3393    0.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2999    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  3 15  1  0
  3 16  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA3422704

   ---

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: 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: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.36

CX LogP: 2.52

CX LogD: 0.59

Aromatic Rings: ┄

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