ID: ALA4754256

Max Phase: Preclinical

Molecular Formula: C13H15N3O2S

Molecular Weight: 277.35

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(SCCc2cn(CC(=O)O)nn2)cc1

Standard InChI:  InChI=1S/C13H15N3O2S/c1-10-2-4-12(5-3-10)19-7-6-11-8-16(15-14-11)9-13(17)18/h2-5,8H,6-7,9H2,1H3,(H,17,18)

Standard InChI Key:  OABBFBRBSILXAQ-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: 277.35

Molecular Weight (Monoisotopic): 277.0885

AlogP: 2.01

#Rotatable Bonds: 6

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: 3.34

CX Basic pKa: 0.51

CX LogP: 2.58

CX LogD: -0.84

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -1.96

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