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

ID: ALA4793279

Chembl Id: CHEMBL4793279

PubChem CID: 155272250

Max Phase: Preclinical

Molecular Formula: C16H16F3N7O2

Molecular Weight: 395.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1

Standard InChI:  InChI=1S/C16H16F3N7O2/c1-8(22-14(27)10-7-11(16(17,18)19)24-26(10)3)15-23-13(25-28-15)9-4-5-21-12(6-9)20-2/h4-8H,1-3H3,(H,20,21)(H,22,27)/t8-/m0/s1

Standard InChI Key:  ZQXHMNDHFOTAFZ-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA4793279

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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: 395.35

Molecular Weight (Monoisotopic): 395.1318

AlogP: 2.42

#Rotatable Bonds: 5

Polar Surface Area: 110.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.43

CX Basic pKa: 4.17

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -2.06

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