ID: ALA379462

Max Phase: Preclinical

Molecular Formula: C13H27NO3

Molecular Weight: 245.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)N1

Standard InChI:  InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-10-8-12(16)13(17)11(9-15)14-10/h10-17H,2-9H2,1H3/t10-,11-,12-,13+/m1/s1

Standard InChI Key:  DECJCNQQBJULTO-LPWJVIDDSA-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: 245.36

Molecular Weight (Monoisotopic): 245.1991

AlogP: 0.79

#Rotatable Bonds: 7

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.43

CX Basic pKa: 8.91

CX LogP: 0.97

CX LogD: -0.55

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.50

Np Likeness Score: 2.29

References

1. Pearson MS, Saad RO, Dintinger T, Amri H, Mathé-Allainmat M, Lebreton J..  (2006)  Flexible synthesis and biological evaluation of novel 5-deoxyadenophorine analogues.,  16  (12): [PMID:16603357] [10.1016/j.bmcl.2006.03.035]

Source

Source(1):

• Scientific Literature