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

ID: ALA5269265

Chembl Id: CHEMBL5269265

Max Phase: Preclinical

Molecular Formula: C20H24F3N3O5S

Molecular Weight: 475.49

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)s2)cc1

Standard InChI:  InChI=1S/C20H24F3N3O5S/c1-31-14-9-7-13(8-10-14)15-12-25-18(32-15)26-16(27)6-4-2-3-5-11-24-17(28)19(29,30)20(21,22)23/h7-10,12,29-30H,2-6,11H2,1H3,(H,24,28)(H,25,26,27)

Standard InChI Key:  LBYUKUIOYGHLJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269265

   ---

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: 475.49

Molecular Weight (Monoisotopic): 475.1389

AlogP: 3.07

#Rotatable Bonds: 11

Polar Surface Area: 120.78

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.49

CX Basic pKa: ┄

CX LogP: 3.11

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -1.01

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