ID: ALA4756230

Max Phase: Preclinical

Molecular Formula: C12H13N3O3S

Molecular Weight: 279.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(SCc2cn(CC(=O)O)nn2)c1

Standard InChI:  InChI=1S/C12H13N3O3S/c1-18-10-3-2-4-11(5-10)19-8-9-6-15(14-13-9)7-12(16)17/h2-6H,7-8H2,1H3,(H,16,17)

Standard InChI Key:  DTOQEJGBDCDUSU-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: 279.32

Molecular Weight (Monoisotopic): 279.0678

AlogP: 1.66

#Rotatable Bonds: 6

Polar Surface Area: 77.24

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.16

CX Basic pKa: 0.20

CX LogP: 1.46

CX LogD: -1.99

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -1.90

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