ID: ALA4753535

Max Phase: Preclinical

Molecular Formula: C11H7F4N3O2S

Molecular Weight: 321.25

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)Cn1cc(CSc2c(F)c(F)cc(F)c2F)nn1

Standard InChI:  InChI=1S/C11H7F4N3O2S/c12-6-1-7(13)10(15)11(9(6)14)21-4-5-2-18(17-16-5)3-8(19)20/h1-2H,3-4H2,(H,19,20)

Standard InChI Key:  NQNATBDPGMYSIU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 321.25

Molecular Weight (Monoisotopic): 321.0195

AlogP: 2.21

#Rotatable Bonds: 5

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.64

CX Basic pKa: 0.20

CX LogP: 2.19

CX LogD: -1.31

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: -1.79

References

1. Aizpurua JM,Miranda JI,Irastorza A,Torres E,Eceiza M,Sagartzazu-Aizpurua M,Ferrón P,Aldanondo G,Lasa-Fernández H,Marco-Moreno P,Dadie N,López de Munain A,Vallejo-Illarramendi A.  (2021)  Discovery of a novel family of FKBP12 "reshapers" and their use as calcium modulators in skeletal muscle under nitro-oxidative stress.,  213  [PMID:33493827] [10.1016/j.ejmech.2021.113160]

Source

Source(1):

• Scientific Literature