Rac-N-(7-(5-(3-fluorophenyl)-3-methylisoxazol-4-yl)hept-6-yn-1-yl)-2-mercaptopropanamide

ID: ALA5271952

Chembl Id: CHEMBL5271952

Max Phase: Preclinical

Molecular Formula: C20H23FN2O2S

Molecular Weight: 374.48

Names and Identifiers

Canonical SMILES:  Cc1noc(-c2cccc(F)c2)c1C#CCCCCCNC(=O)C(C)S

Standard InChI:  InChI=1S/C20H23FN2O2S/c1-14-18(19(25-23-14)16-9-8-10-17(21)13-16)11-6-4-3-5-7-12-22-20(24)15(2)26/h8-10,13,15,26H,3-5,7,12H2,1-2H3,(H,22,24)

Standard InChI Key:  ZSCLWKQWMCNIJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271952

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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: 374.48

Molecular Weight (Monoisotopic): 374.1464

AlogP: 4.14

#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: 0.74

CX LogP: 4.02

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -0.81

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