Rac-2-mercapto-N-(4-(2-(5-methyl-3-phenylisoxazol-4-yl)vinyl)benzyl)propanamide

ID: ALA5281887

Chembl Id: CHEMBL5281887

Max Phase: Preclinical

Molecular Formula: C22H22N2O2S

Molecular Weight: 378.50

Names and Identifiers

Canonical SMILES:  Cc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)S)cc1

Standard InChI:  InChI=1S/C22H22N2O2S/c1-15-20(21(24-26-15)19-6-4-3-5-7-19)13-12-17-8-10-18(11-9-17)14-23-22(25)16(2)27/h3-13,16,27H,14H2,1-2H3,(H,23,25)/b13-12+

Standard InChI Key:  DGOYOCWNRBRVGP-OUKQBFOZSA-N

Alternative Forms

1. Parent:

   

   ALA5281887

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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: 378.50

Molecular Weight (Monoisotopic): 378.1402

AlogP: 4.75

#Rotatable Bonds: 6

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.35

CX Basic pKa: 0.49

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.74

References

1. Tavares MT, Kozikowski AP, Shen S..  (2021)  Mercaptoacetamide: A promising zinc-binding group for the discovery of selective histone deacetylase 6 inhibitors.,  209  [PMID:33035922] [10.1016/j.ejmech.2020.112887]

Source

Source(1):

• Scientific Literature