S-[7-[[(2R,5R)-5-(hydroxymethyl)-2-isopropyl-1-methyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]heptyl]ethanethioate

ID: ALA5172956

Chembl Id: CHEMBL5172956

PubChem CID: 168275656

Max Phase: Preclinical

Molecular Formula: C24H38N2O4S

Molecular Weight: 450.65

Names and Identifiers

Canonical SMILES:  CC(=O)SCCCCCCCOc1ccc2c(c1)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C2

Standard InChI:  InChI=1S/C24H38N2O4S/c1-17(2)23-24(29)25-20(16-27)14-19-10-11-21(15-22(19)26(23)4)30-12-8-6-5-7-9-13-31-18(3)28/h10-11,15,17,20,23,27H,5-9,12-14,16H2,1-4H3,(H,25,29)/t20-,23-/m1/s1

Standard InChI Key:  FKWJRRUQTLTSJR-NFBKMPQASA-N

Alternative Forms

1. Parent:

   

   ALA5172956

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.65

Molecular Weight (Monoisotopic): 450.2552

AlogP: 3.79

#Rotatable Bonds: 11

Polar Surface Area: 78.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.76

CX Basic pKa: ┄

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: 0.75

References

1. Vaidya GN, Rana P, Venkatesh A, Chatterjee DR, Contractor D, Satpute DP, Nagpure M, Jain A, Kumar D..  (2021)  Paradigm shift of "classical" HDAC inhibitors to "hybrid" HDAC inhibitors in therapeutic interventions.,  209  [PMID:33143937] [10.1016/j.ejmech.2020.112844]

Source

Source(1):

• Scientific Literature