ID: ALA3128141

Max Phase: Preclinical

Molecular Formula: C16H16N2O2

Molecular Weight: 268.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OC(=O)c2c1ccnc2NCc1ccccc1

Standard InChI:  InChI=1S/C16H16N2O2/c1-16(2)12-8-9-17-14(13(12)15(19)20-16)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,17,18)

Standard InChI Key:  VXLRPUBURYXJIK-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: 268.32

Molecular Weight (Monoisotopic): 268.1212

AlogP: 3.10

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.78

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: 0.14

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