ID: ALA4776128

Max Phase: Preclinical

Molecular Formula: C19H19N3O3S

Molecular Weight: 369.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(SCc2cn([C@@H](Cc3ccccc3)C(=O)O)nn2)c1

Standard InChI:  InChI=1S/C19H19N3O3S/c1-25-16-8-5-9-17(11-16)26-13-15-12-22(21-20-15)18(19(23)24)10-14-6-3-2-4-7-14/h2-9,11-12,18H,10,13H2,1H3,(H,23,24)/t18-/m0/s1

Standard InChI Key:  CSUPXMYMMCBYMR-SFHVURJKSA-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: 369.45

Molecular Weight (Monoisotopic): 369.1147

AlogP: 3.45

#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: 3.51

CX Basic pKa: 0.18

CX LogP: 3.69

CX LogD: 0.31

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.16

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