ID: ALA3128145

Max Phase: Preclinical

Molecular Formula: C15H15N3O4S

Molecular Weight: 333.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OC(=O)c2c1ccnc2Nc1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C15H15N3O4S/c1-15(2)11-7-8-17-13(12(11)14(19)22-15)18-9-3-5-10(6-4-9)23(16,20)21/h3-8H,1-2H3,(H,17,18)(H2,16,20,21)

Standard InChI Key:  CCYJTYKXFKVEHV-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: 333.37

Molecular Weight (Monoisotopic): 333.0783

AlogP: 1.88

#Rotatable Bonds: 3

Polar Surface Area: 111.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.74

CX Basic pKa: 3.06

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -0.40

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