10-thia-3,5,6,8-tetraazatetracyclo[7.7.0.0'{2,6}.0'{11,16}]hexadeca-1(9),2,4,11(16)-tetraen-7-one

ID: ALA4558831

Chembl Id: CHEMBL4558831

PubChem CID: 135414586

Max Phase: Preclinical

Molecular Formula: C11H10N4OS

Molecular Weight: 246.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2sc3c(c2c2ncnn12)CCCC3

Standard InChI:  InChI=1S/C11H10N4OS/c16-11-14-10-8(9-12-5-13-15(9)11)6-3-1-2-4-7(6)17-10/h5H,1-4H2,(H,14,16)

Standard InChI Key:  IEVOEQRSDNJRCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4558831

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 246.29

Molecular Weight (Monoisotopic): 246.0575

AlogP: 1.51

#Rotatable Bonds: ┄

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.20

CX Basic pKa: ┄

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: -2.04

References

1.  (2014)  Inhibitors of crl4 ubiquitin ligase and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data