ID: ALA208589

Max Phase: Preclinical

Molecular Formula: C9H19NO3

Molecular Weight: 189.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C9H19NO3/c1-2-3-6-4-8(12)9(13)7(5-11)10-6/h6-13H,2-5H2,1H3/t6-,7-,8+,9+/m1/s1

Standard InChI Key:  WOGVMZZLDYFJIE-HXFLIBJXSA-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: 189.25

Molecular Weight (Monoisotopic): 189.1365

AlogP: -0.77

#Rotatable Bonds: 3

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: -0.81

CX LogD: -2.32

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.47

Np Likeness Score: 2.65

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