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

ID: ALA4786255

Chembl Id: CHEMBL4786255

PubChem CID: 162668113

Max Phase: Preclinical

Molecular Formula: C16H15F3N6O2

Molecular Weight: 380.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1

Standard InChI:  InChI=1S/C16H15F3N6O2/c1-8-6-10(4-5-20-8)13-22-15(27-24-13)9(2)21-14(26)11-7-12(16(17,18)19)23-25(11)3/h4-7,9H,1-3H3,(H,21,26)/t9-/m0/s1

Standard InChI Key:  JOIIFBPFECVQDT-VIFPVBQESA-N

Alternative Forms

1. Parent:

   

   ALA4786255

   ---

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: 380.33

Molecular Weight (Monoisotopic): 380.1209

AlogP: 2.68

#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: 11.37

CX Basic pKa: 3.33

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -2.17

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