US9108905, 17

ID: ALA3701197

Chembl Id: CHEMBL3701197

PubChem CID: 87522699

Max Phase: Preclinical

Molecular Formula: C13H16FNO

Molecular Weight: 221.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: A-1115226 | SCHEMBL3405855|CHEMBL3701197|BDBM161028|US9108905, 17|A-1115226

Canonical SMILES:  CCC(=N\O)/C(C)=C/c1ccc(F)c(C)c1

Standard InChI:  InChI=1S/C13H16FNO/c1-4-13(15-16)10(3)8-11-5-6-12(14)9(2)7-11/h5-8,16H,4H2,1-3H3/b10-8+,15-13+

Standard InChI Key:  WRHHATMLNUQQTB-MZRBSKCNSA-N

Alternative Forms

1. Parent:

   

   ALA3701197

   A-226

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

Calculated Properties

Molecular Weight: 221.27

Molecular Weight (Monoisotopic): 221.1216

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 32.59

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.48

CX Basic pKa: 2.46

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.47

Np Likeness Score: -0.42

References

1.  (2015)  TRPA1 antagonists, 

2. SGC Frankfurt.  (2021)  Data for DCP probe A-079,  [10.6019/CHEMBL4507256]

3.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

4. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

5. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

6. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(4):

• BindingDB Database
• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library