ID: ALA3128248

Max Phase: Preclinical

Molecular Formula: C20H15ClN2OS

Molecular Weight: 366.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2cc(-c3ccccc3)sc2ncn1CCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H15ClN2OS/c21-16-8-6-14(7-9-16)10-11-23-13-22-19-17(20(23)24)12-18(25-19)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2

Standard InChI Key:  YWKZPPKHJFXTEU-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: 366.87

Molecular Weight (Monoisotopic): 366.0594

AlogP: 5.02

#Rotatable Bonds: 4

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.45

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -1.67

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