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

ID: ALA4788669

Chembl Id: CHEMBL4788669

PubChem CID: 162669536

Max Phase: Preclinical

Molecular Formula: C16H15F3N6O3

Molecular Weight: 396.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1

Standard InChI:  InChI=1S/C16H15F3N6O3/c1-8(21-14(26)10-7-11(16(17,18)19)23-25(10)2)15-22-13(24-28-15)9-4-5-20-12(6-9)27-3/h4-8H,1-3H3,(H,21,26)/t8-/m0/s1

Standard InChI Key:  HBUQPGAOVFRJMM-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA4788669

   ---

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: 396.33

Molecular Weight (Monoisotopic): 396.1158

AlogP: 2.38

#Rotatable Bonds: 5

Polar Surface Area: 107.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.27

CX Basic pKa: 0.60

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -2.23

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]

Source

Source(1):

• Scientific Literature