ID: ALA4744120

Max Phase: Preclinical

Molecular Formula: C20H27ClN4O4S

Molecular Weight: 454.98

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C20H27ClN4O4S/c1-20(2,3)29-19(28)22-10-5-4-9-17(18(26)27)25-12-15(23-24-25)13-30-16-8-6-7-14(21)11-16/h6-8,11-12,17H,4-5,9-10,13H2,1-3H3,(H,22,28)(H,26,27)/t17-/m0/s1

Standard InChI Key:  UMENSGZDXKRQSV-KRWDZBQOSA-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: 454.98

Molecular Weight (Monoisotopic): 454.1442

AlogP: 4.54

#Rotatable Bonds: 10

Polar Surface Area: 106.34

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.33

CX Basic pKa: 0.18

CX LogP: 4.15

CX LogD: 0.73

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.34

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