ID: ALA380089

Max Phase: Preclinical

Molecular Formula: C8H17NO3

Molecular Weight: 175.23

Molecule Type: Small molecule

Representations

Synonyms (1): (+)-5-Deoxyadeenophorine
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C8H17NO3/c1-2-5-3-7(11)8(12)6(4-10)9-5/h5-12H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1

Standard InChI Key:  QWEWPBRDYZVGBR-NGJRWZKOSA-N

Molecule Features

Natural Product: Yes

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: 175.23

Molecular Weight (Monoisotopic): 175.1208

AlogP: -1.16

#Rotatable Bonds: 2

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: 8.88

CX LogP: -1.26

CX LogD: -2.74

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.43

Np Likeness Score: 2.73

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