ID: ALA4792288

Max Phase: Preclinical

Molecular Formula: C16H21N3O3S

Molecular Weight: 335.43

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H21N3O3S/c1-11(2)7-15(16(20)21)19-9-12(17-18-19)10-23-14-6-4-5-13(8-14)22-3/h4-6,8-9,11,15H,7,10H2,1-3H3,(H,20,21)/t15-/m1/s1

Standard InChI Key:  KRSARDYLXWULMH-OAHLLOKOSA-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: 335.43

Molecular Weight (Monoisotopic): 335.1304

AlogP: 3.25

#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: 3.52

CX Basic pKa: 0.18

CX LogP: 3.29

CX LogD: -0.08

Aromatic Rings: 2

Heavy Atoms: 23

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