ID: ALA207359

Max Phase: Preclinical

Molecular Formula: C17H35NO3

Molecular Weight: 301.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H35NO3/c1-2-3-4-5-6-7-8-9-10-11-14-12-16(20)17(21)15(13-19)18-14/h14-21H,2-13H2,1H3/t14-,15-,16+,17+/m1/s1

Standard InChI Key:  CFTMRMOTWVSRCS-NCOADZHNSA-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: 301.47

Molecular Weight (Monoisotopic): 301.2617

AlogP: 2.35

#Rotatable Bonds: 11

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: 2.74

CX LogD: 1.23

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.44

Np Likeness Score: 1.85

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