2,6-diamino-4-(2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile

ID: ALA4516025

Chembl Id: CHEMBL4516025

Cas Number: 208254-22-2

PubChem CID: 758611

Max Phase: Preclinical

Molecular Formula: C13H9FN4S

Molecular Weight: 272.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1F

Standard InChI:  InChI=1S/C13H9FN4S/c14-10-4-2-1-3-7(10)11-8(5-15)12(17)19-13(18)9(11)6-16/h1-4,11H,17-18H2

Standard InChI Key:  JIJZMMYXPAJDKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4516025

   2,6-diamino-4-(2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile

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: 272.31

Molecular Weight (Monoisotopic): 272.0532

AlogP: 2.04

#Rotatable Bonds: 1

Polar Surface Area: 99.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.35

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -1.37

References

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

2. Liu Y,Zhen Y,Wang G,Yang G,Fu L,Liu B,Ouyang L.  (2020)  Designing an eEF2K-Targeting PROTAC small molecule that induces apoptosis in MDA-MB-231 cells.,  204  [PMID:32717479] [10.1016/j.ejmech.2020.112505]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data