ID: ALA180318

Max Phase: Preclinical

Molecular Formula: C14H19NO6

Molecular Weight: 297.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC1OC(CO)C(O)C(O)C1O)c1ccccc1

Standard InChI:  InChI=1S/C14H19NO6/c16-7-10-12(18)13(19)11(17)9(21-10)6-15-14(20)8-4-2-1-3-5-8/h1-5,9-13,16-19H,6-7H2,(H,15,20)

Standard InChI Key:  LFOASNAQEMQCAC-UHFFFAOYSA-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: 297.31

Molecular Weight (Monoisotopic): 297.1212

AlogP: -1.74

#Rotatable Bonds: 4

Polar Surface Area: 119.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.59

CX Basic pKa:

CX LogP: -1.63

CX LogD: -1.63

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.45

Np Likeness Score: 0.48

References

1. Hakamata W, Muroi M, Kadokura K, Nishio T, Oku T, Kimura A, Chiba S, Takatsuki A..  (2005)  Aglycon specificity profiling of alpha-glucosidases using synthetic probes.,  15  (5): [PMID:15713413] [10.1016/j.bmcl.2004.12.086]

Source

Source(1):

• Scientific Literature