ID: ALA191983

Max Phase: Preclinical

Molecular Formula: C14H19NO4

Molecular Weight: 265.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CNC2C=CC(O)C(O)C2O)cc1

Standard InChI:  InChI=1S/C14H19NO4/c1-19-10-4-2-9(3-5-10)8-15-11-6-7-12(16)14(18)13(11)17/h2-7,11-18H,8H2,1H3

Standard InChI Key:  IUNZPGNXWAPJGY-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: 265.31

Molecular Weight (Monoisotopic): 265.1314

AlogP: -0.19

#Rotatable Bonds: 4

Polar Surface Area: 81.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.89

CX Basic pKa: 7.56

CX LogP: -0.10

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: 0.87

References

1. Łysek R, Schütz C, Vogel P..  (2005)  Total asymmetric synthesis of (-)-conduramine B-1 and of its enantiomer. N-Benzyl derivatives of conduramine B-1 are beta-glucosidase inhibitors.,  15  (12): [PMID:15878273] [10.1016/j.bmcl.2005.04.023]

2. Łysek R, Schütz C, Vogel P..  (2005)  Total asymmetric synthesis of (-)-conduramine B-1 and of its enantiomer. N-Benzyl derivatives of conduramine B-1 are beta-glucosidase inhibitors.,  15  (12): [PMID:15878273] [10.1016/j.bmcl.2005.04.023]

Source

Source(1):

• Scientific Literature