2-mercapto-2-methyl-N-(7-(3-methyl-5-phenylisoxazol-4-yl)hept-6-yn-1-yl)propanamide

ID: ALA5290438

Chembl Id: CHEMBL5290438

Max Phase: Preclinical

Molecular Formula: C21H26N2O2S

Molecular Weight: 370.52

Names and Identifiers

Canonical SMILES:  Cc1noc(-c2ccccc2)c1C#CCCCCCNC(=O)C(C)(C)S

Standard InChI:  InChI=1S/C21H26N2O2S/c1-16-18(19(25-23-16)17-12-8-7-9-13-17)14-10-5-4-6-11-15-22-20(24)21(2,3)26/h7-9,12-13,26H,4-6,11,15H2,1-3H3,(H,22,24)

Standard InChI Key:  AUWLDIJACPXDCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290438

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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: 370.52

Molecular Weight (Monoisotopic): 370.1715

AlogP: 4.39

#Rotatable Bonds: 7

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: 9.25

CX Basic pKa: 0.80

CX LogP: 4.31

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.48

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