ID: ALA4784570

Max Phase: Preclinical

Molecular Formula: C15H19N3O3S

Molecular Weight: 321.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC[C@H](C(=O)O)n1cc(CSc2cccc(OC)c2)nn1

Standard InChI:  InChI=1S/C15H19N3O3S/c1-3-5-14(15(19)20)18-9-11(16-17-18)10-22-13-7-4-6-12(8-13)21-2/h4,6-9,14H,3,5,10H2,1-2H3,(H,19,20)/t14-/m1/s1

Standard InChI Key:  VFXJMDRAZMQZBG-CQSZACIVSA-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: 321.40

Molecular Weight (Monoisotopic): 321.1147

AlogP: 3.00

#Rotatable Bonds: 8

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: 3.43

CX Basic pKa: 0.18

CX LogP: 3.00

CX LogD: -0.40

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -1.25

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