5-((3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)tetrahydro-2H-pyran-3-yl)-3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole 2,2-dioxide

ID: ALA5276430

Chembl Id: CHEMBL5276430

Max Phase: Preclinical

Molecular Formula: C17H20F2N2O3S

Molecular Weight: 370.42

Names and Identifiers

Canonical SMILES:  N[C@H]1C[C@@H](N2CC3=C(C2)CS(=O)(=O)C3)CO[C@@H]1c1cc(F)ccc1F

Standard InChI:  InChI=1S/C17H20F2N2O3S/c18-12-1-2-15(19)14(3-12)17-16(20)4-13(7-24-17)21-5-10-8-25(22,23)9-11(10)6-21/h1-3,13,16-17H,4-9,20H2/t13-,16+,17-/m1/s1

Standard InChI Key:  ROFOCLOPXHFEIE-XOKHGSTOSA-N

Alternative Forms

1. Parent:

   

   ALA5276430

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 370.42

Molecular Weight (Monoisotopic): 370.1163

AlogP: 1.16

#Rotatable Bonds: 2

Polar Surface Area: 72.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.43

CX LogP: -0.25

CX LogD: -1.33

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -0.64

References

1. Kerru N, Singh-Pillay A, Awolade P, Singh P..  (2018)  Current anti-diabetic agents and their molecular targets: A review.,  152  [PMID:29751237] [10.1016/j.ejmech.2018.04.061]

Source

Source(1):

• Scientific Literature