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

ID: ALA5273398

Chembl Id: CHEMBL5273398

Max Phase: Preclinical

Molecular Formula: C23H24N2O2S

Molecular Weight: 392.52

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H24N2O2S/c1-16-20(21(25-27-16)19-7-5-4-6-8-19)14-13-17-9-11-18(12-10-17)15-24-22(26)23(2,3)28/h4-14,28H,15H2,1-3H3,(H,24,26)/b14-13+

Standard InChI Key:  IQEYSQCGFQVIBG-BUHFOSPRSA-N

Alternative Forms

1. Parent:

   

   ALA5273398

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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: 392.52

Molecular Weight (Monoisotopic): 392.1558

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.25

CX Basic pKa: 0.49

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -0.68

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