ID: ALA4745062

Max Phase: Preclinical

Molecular Formula: C14H17N3O3S

Molecular Weight: 307.38

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C14H17N3O3S/c1-14(2,13(18)19)17-8-10(15-16-17)9-21-12-6-4-5-11(7-12)20-3/h4-8H,9H2,1-3H3,(H,18,19)

Standard InChI Key:  RSSUACKLRUDKLO-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: 307.38

Molecular Weight (Monoisotopic): 307.0991

AlogP: 2.40

#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: 3.29

CX Basic pKa: 0.17

CX LogP: 2.46

CX LogD: -0.96

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -1.31

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