ID: ALA3128143

Max Phase: Preclinical

Molecular Formula: C14H18N2O2

Molecular Weight: 246.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OC(=O)c2c1ccnc2N1CCCCC1

Standard InChI:  InChI=1S/C14H18N2O2/c1-14(2)10-6-7-15-12(11(10)13(17)18-14)16-8-4-3-5-9-16/h6-7H,3-5,8-9H2,1-2H3

Standard InChI Key:  AUXNZMZBOBSDHG-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: 246.31

Molecular Weight (Monoisotopic): 246.1368

AlogP: 2.48

#Rotatable Bonds: 1

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.64

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: 0.26

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