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

ID: ALA5205471

Chembl Id: CHEMBL5205471

PubChem CID: 44255405

Max Phase: Preclinical

Molecular Formula: C23H36N2O4S

Molecular Weight: 436.62

Names and Identifiers

Canonical SMILES:  CC(=O)SCCCCCCOc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2

Standard InChI:  InChI=1S/C23H36N2O4S/c1-16(2)22-23(28)24-19(15-26)13-18-9-10-20(14-21(18)25(22)4)29-11-7-5-6-8-12-30-17(3)27/h9-10,14,16,19,22,26H,5-8,11-13,15H2,1-4H3,(H,24,28)/t19-,22-/m0/s1

Standard InChI Key:  WUPSZINYTUEUMR-UGKGYDQZSA-N

Alternative Forms

1. Parent:

   

   ALA5205471

   S-[6-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]hexyl] ethanethioate

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: 436.62

Molecular Weight (Monoisotopic): 436.2396

AlogP: 3.40

#Rotatable Bonds: 10

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: 3.55

CX LogD: 3.55

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: 0.78

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