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

ID: ALA4750925

Chembl Id: CHEMBL4750925

PubChem CID: 155272360

Max Phase: Preclinical

Molecular Formula: C17H17F3N6O3

Molecular Weight: 410.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1

Standard InChI:  InChI=1S/C17H17F3N6O3/c1-9(22-15(27)12-7-13(17(18,19)20)24-26(12)2)16-23-14(25-29-16)10-4-5-21-11(6-10)8-28-3/h4-7,9H,8H2,1-3H3,(H,22,27)/t9-/m0/s1

Standard InChI Key:  LGWZRBVBCYMDHA-VIFPVBQESA-N

Alternative Forms

1. Parent:

   

   ALA4750925

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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: 410.36

Molecular Weight (Monoisotopic): 410.1314

AlogP: 2.52

#Rotatable Bonds: 6

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: 11.28

CX Basic pKa: 1.35

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -2.10

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