(S)-1-methyl-3-(trifluoromethyl)-N-(1-(3-(2-(trifluoromethyl)pyridin-4-yl)-1,2,4-oxadiazol-5-yl)ethyl)-1H-pyrazole-5-carboxamide

ID: ALA4741793

Chembl Id: CHEMBL4741793

PubChem CID: 155272065

Max Phase: Preclinical

Molecular Formula: C16H12F6N6O2

Molecular Weight: 434.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C(F)(F)F)c2)no1

Standard InChI:  InChI=1S/C16H12F6N6O2/c1-7(24-13(29)9-6-11(16(20,21)22)26-28(9)2)14-25-12(27-30-14)8-3-4-23-10(5-8)15(17,18)19/h3-7H,1-2H3,(H,24,29)/t7-/m0/s1

Standard InChI Key:  SFSLHKNGLMRBTO-ZETCQYMHSA-N

Alternative Forms

1. Parent:

   

   ALA4741793

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 434.30

Molecular Weight (Monoisotopic): 434.0926

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 98.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.11

CX Basic pKa: ┄

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.83

References

1. Griffin AM,Kahlig KM,Hatch RJ,Hughes ZA,Chapman ML,Antonio B,Marron BE,Wittmann M,Martinez-Botella G.  (2021)  Discovery of the First Orally Available, Selective K1.1 Inhibitor: In Vitro and In Vivo Activity of an Oxadiazole Series.,  12  (4.0): [PMID:33859800] [10.1021/acsmedchemlett.0c00675]

2. Qunies AM, Mishra NM, Spitznagel BD, Du Y, Acuña VS, David Weaver C, Emmitte KA..  (2022)  Structure-activity relationship studies in a new series of 2-amino-N-phenylacetamide inhibitors of Slack potassium channels.,  76  [PMID:36184030] [10.1016/j.bmcl.2022.129013]

Source

Source(1):

• Scientific Literature