N-((R)-1-((S)-2-methylpyrrolidin-1-yl)propan-2-yl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

ID: ALA4798111

Chembl Id: CHEMBL4798111

PubChem CID: 162675553

Max Phase: Preclinical

Molecular Formula: C18H21F3N4O2

Molecular Weight: 382.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CN1CCC[C@@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1

Standard InChI:  InChI=1S/C18H21F3N4O2/c1-11(10-25-9-3-4-12(25)2)22-16(26)14-7-5-13(6-8-14)15-23-17(27-24-15)18(19,20)21/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,22,26)/t11-,12+/m1/s1

Standard InChI Key:  DBWSFWPXCPNWRZ-NEPJUHHUSA-N

Alternative Forms

1. Parent:

   

   ALA4798111

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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: 382.39

Molecular Weight (Monoisotopic): 382.1617

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 71.26

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.88

CX LogP: 3.63

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.86

Np Likeness Score: -1.73

References

1. Stott AJ,Maillard MC,Beaumont V,Allcock D,Aziz O,Borchers AH,Blackaby W,Breccia P,Creighton-Gutteridge G,Haughan AF,Jarvis RE,Luckhurst CA,Matthews KL,McAllister G,Pollack S,Saville-Stones E,Van de Poël AJ,Vater HD,Vann J,Williams R,Yates D,Muñoz-Sanjuán I,Dominguez C.  (2021)  Evaluation of 5-(Trifluoromethyl)-1,2,4-oxadiazole-Based Class IIa HDAC Inhibitors for Huntington's Disease.,  12  (3): [PMID:33738065] [10.1021/acsmedchemlett.0c00532]

Source

Source(1):

• Scientific Literature