ID: ALA3128149

Max Phase: Preclinical

Molecular Formula: C18H19ClN2O4

Molecular Weight: 362.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OC(=O)c2c1ccnc2NCC(O)COc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H19ClN2O4/c1-18(2)14-7-8-20-16(15(14)17(23)25-18)21-9-12(22)10-24-13-5-3-11(19)4-6-13/h3-8,12,22H,9-10H2,1-2H3,(H,20,21)

Standard InChI Key:  RDSNIKQCZLAAAN-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: 362.81

Molecular Weight (Monoisotopic): 362.1033

AlogP: 2.99

#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: 3.34

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.10

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