4-(4-Fluoro-3-trifluoromethoxy-benzyl)-2-isopropyl-7,7-dioxo-6,7-dihydro-4H-1,7lambda(6)-dithia-3,4-diaza-inden-5-one

ID: ALA3287206

Chembl Id: CHEMBL3287206

PubChem CID: 72704621

Max Phase: Preclinical

Molecular Formula: C16H14F4N2O4S2

Molecular Weight: 438.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc2c(s1)S(=O)(=O)CC(=O)N2Cc1ccc(F)c(OC(F)(F)F)c1

Standard InChI:  InChI=1S/C16H14F4N2O4S2/c1-8(2)14-21-13-15(27-14)28(24,25)7-12(23)22(13)6-9-3-4-10(17)11(5-9)26-16(18,19)20/h3-5,8H,6-7H2,1-2H3

Standard InChI Key:  ZWDRWONPTSZBKW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3287206

   4-[[4-Fluoro-3-(trifluoromethoxy)phenyl]methyl]-7,7-dioxo-2-propan-2-yl-[1,3]thiazolo[5,4-b][1,4]thiazin-5-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: 438.42

Molecular Weight (Monoisotopic): 438.0331

AlogP: 3.62

#Rotatable Bonds: 4

Polar Surface Area: 76.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.26

CX Basic pKa:

CX LogP: 4.16

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.48

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