SID22409370

ID: ALA1412583

Chembl Id: CHEMBL1412583

PubChem CID: 6217704

Max Phase: Preclinical

Molecular Formula: C22H17ClF2N4O3S

Molecular Weight: 490.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C(=C\c1ccc(OC(F)F)cc1)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1

Standard InChI:  InChI=1S/C22H17ClF2N4O3S/c1-2-31-20(30)17(11-13-3-9-16(10-4-13)32-21(24)25)18-12-33-22-27-26-19(29(22)28-18)14-5-7-15(23)8-6-14/h3-11,21H,2,12H2,1H3/b17-11-

Standard InChI Key:  IHJCKBWPCNFLBM-BOPFTXTBSA-N

Alternative Forms

1. Parent:

   

   ALA1412583

   ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

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: 490.92

Molecular Weight (Monoisotopic): 490.0678

AlogP: 5.16

#Rotatable Bonds: 7

Polar Surface Area: 78.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.26

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays