SID26514105

ID: ALA1417970

Chembl Id: CHEMBL1417970

PubChem CID: 2980973

Max Phase: Preclinical

Molecular Formula: C15H12F4N2O4S

Molecular Weight: 392.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C15H12F4N2O4S/c1-2-25-13(22)8-26(23,24)14-20-11(7-12(21-14)15(17,18)19)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3

Standard InChI Key:  YSZZSESTGDKXTF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1417970

   2-[[4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]acetic acid ethyl ester

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: 392.33

Molecular Weight (Monoisotopic): 392.0454

AlogP: 2.64

#Rotatable Bonds: 5

Polar Surface Area: 86.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.74

CX Basic pKa: ┄

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -1.41

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Li X, Dou J, You Q, Jiang Z..  (2021)  Inhibitors of BCL2A1/Bfl-1 protein: Potential stock in cancer therapy.,  220  [PMID:34034128] [10.1016/j.ejmech.2021.113539]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays