ID: ALA3128147

Max Phase: Preclinical

Molecular Formula: C19H22N2O4

Molecular Weight: 342.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(OCC(O)CNc2nccc3c2C(=O)OC3(C)C)cc1

Standard InChI:  InChI=1S/C19H22N2O4/c1-12-4-6-14(7-5-12)24-11-13(22)10-21-17-16-15(8-9-20-17)19(2,3)25-18(16)23/h4-9,13,22H,10-11H2,1-3H3,(H,20,21)

Standard InChI Key:  LSRSGKGOZKWDJP-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: 342.40

Molecular Weight (Monoisotopic): 342.1580

AlogP: 2.65

#Rotatable Bonds: 6

Polar Surface Area: 80.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.80

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: 0.01

References

1. Hovhannisyan A, Pham TH, Bouvier D, Piroyan A, Dufau L, Qin L, Cheng Y, Melikyan G, Reboud-Ravaux M, Bouvier-Durand M..  (2014)  New C(4)- and C(1)-derivatives of furo[3,4-c]pyridine-3-ones and related compounds: evidence for site-specific inhibition of the constitutive proteasome and its immunoisoform.,  24  (6): [PMID:24534487] [10.1016/j.bmcl.2014.01.072]

Source

Source(1):

• Scientific Literature