N-(5-(4-hydroxyphenyl)thiazol-2-yl)-7-(3,3,3-trifluoro-2,2-dihydroxypropanamido)heptanamide

ID: ALA5278407

Chembl Id: CHEMBL5278407

Max Phase: Preclinical

Molecular Formula: C19H22F3N3O5S

Molecular Weight: 461.46

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ncc(-c2ccc(O)cc2)s1

Standard InChI:  InChI=1S/C19H22F3N3O5S/c20-19(21,22)18(29,30)16(28)23-10-4-2-1-3-5-15(27)25-17-24-11-14(31-17)12-6-8-13(26)9-7-12/h6-9,11,26,29-30H,1-5,10H2,(H,23,28)(H,24,25,27)

Standard InChI Key:  CXOZDYPHTOUBCX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278407

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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: 461.46

Molecular Weight (Monoisotopic): 461.1232

AlogP: 2.76

#Rotatable Bonds: 10

Polar Surface Area: 131.78

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.49

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: -0.86

References

1. Riddhidev B, Endri K, Sabitri L, Kotsull Lauren N, Nishanth K, Dragan I, Mary Kay H P, James S, William T, L M Viranga T..  (2022)  Rational design of metabolically stable HDAC inhibitors: An overhaul of trifluoromethyl ketones.,  244  [PMID:36244186] [10.1016/j.ejmech.2022.114807]

Source

Source(1):

• Scientific Literature