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

ID: ALA5283611

Chembl Id: CHEMBL5283611

Max Phase: Preclinical

Molecular Formula: C20H24N2O2S

Molecular Weight: 356.49

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H24N2O2S/c1-15-18(19(24-22-15)17-11-7-6-8-12-17)13-9-4-3-5-10-14-21-20(23)16(2)25/h6-8,11-12,16,25H,3-5,10,14H2,1-2H3,(H,21,23)

Standard InChI Key:  HAKJNBQITNLGKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283611

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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: 356.49

Molecular Weight (Monoisotopic): 356.1558

AlogP: 4.00

#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: 9.35

CX Basic pKa: 0.80

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -0.47

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