(S)-2-(2-Methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one

ID: ALA3806034

Chembl Id: CHEMBL3806034

PubChem CID: 127050810

Max Phase: Preclinical

Molecular Formula: C17H17F3N2O3S

Molecular Weight: 386.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)ccc4s3)CC2)O1

Standard InChI:  InChI=1S/C17H17F3N2O3S/c1-10-9-24-16(25-10)4-6-22(7-5-16)15-21-14(23)12-8-11(17(18,19)20)2-3-13(12)26-15/h2-3,8,10H,4-7,9H2,1H3/t10-/m0/s1

Standard InChI Key:  ZGDOIVVVBPEGGP-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA3806034

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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: 386.40

Molecular Weight (Monoisotopic): 386.0912

AlogP: 3.41

#Rotatable Bonds: 1

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.19

References

1. Tiwari R, Miller PA, Chiarelli LR, Mori G, Šarkan M, Centárová I, Cho S, Mikušová K, Franzblau SG, Oliver AG, Miller MJ..  (2016)  Design, Syntheses, and Anti-TB Activity of 1,3-Benzothiazinone Azide and Click Chemistry Products Inspired by BTZ043.,  7  (3): [PMID:26985313] [10.1021/acsmedchemlett.5b00424]

Source

Source(1):

• Scientific Literature