ID: ALA2441575

Max Phase: Preclinical

Molecular Formula: C12H13F3N4O2S

Molecular Weight: 334.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)cs1

Standard InChI:  InChI=1S/C12H13F3N4O2S/c13-12(14,15)11(21)6-3-1-2-4-7(6)18-19(11)9(20)8-5-22-10(16)17-8/h5-6,21H,1-4H2,(H2,16,17)/t6-,11+/m0/s1

Standard InChI Key:  VENRDHOMCDRNAK-UPONEAKYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 334.32

Molecular Weight (Monoisotopic): 334.0711

AlogP: 1.98

#Rotatable Bonds: 1

Polar Surface Area: 91.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.97

CX Basic pKa: 1.79

CX LogP: 2.50

CX LogD: 2.48

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -0.97

References

1. La Rosa S, Benicchi T, Bettinetti L, Ceccarelli I, Diodato E, Federico C, Fiengo P, Franceschini D, Gokce O, Heitz F, Lazzeroni G, Luthi-Carter R, Magnoni L, Miragliotta V, Scali C, Valacchi M..  (2013)  Fused 3-Hydroxy-3-trifluoromethylpyrazoles Inhibit Mutant Huntingtin Toxicity.,  4  (10): [PMID:24900595] [10.1021/ml400251g]

Source

Source(1):

• Scientific Literature