4-(4-chloro-3-(trifluoromethyl)benzyl)-6-(hydroxymethyl)-2H-pyrido[3,2-b][1,4]thiazin-3(4H)-one

ID: ALA3287211

Chembl Id: CHEMBL3287211

PubChem CID: 72705004

Max Phase: Preclinical

Molecular Formula: C16H12ClF3N2O2S

Molecular Weight: 388.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CSc2ccc(CO)nc2N1Cc1ccc(Cl)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C16H12ClF3N2O2S/c17-12-3-1-9(5-11(12)16(18,19)20)6-22-14(24)8-25-13-4-2-10(7-23)21-15(13)22/h1-5,23H,6-8H2

Standard InChI Key:  PCDAJNVDWSQAJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3287211

   4-[[4-Chloro-3-(trifluoromethyl)phenyl]methyl]-6-(hydroxymethyl)pyrido[3,2-b][1,4]thiazin-3-one

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: 388.80

Molecular Weight (Monoisotopic): 388.0260

AlogP: 3.89

#Rotatable Bonds: 3

Polar Surface Area: 53.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.58

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -1.43

References

1. Blass B..  (2014)  Fused Thiazin-3-ones as KCa3.1 Inhibitors.,  5  (5): [PMID:24900861] [10.1021/ml500090s]

Source

Source(1):

• Scientific Literature