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

ID: ALA5280060

Chembl Id: CHEMBL5280060

Max Phase: Preclinical

Molecular Formula: C19H21BrF3N3O4S

Molecular Weight: 524.36

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H21BrF3N3O4S/c20-13-8-6-12(7-9-13)14-11-25-17(31-14)26-15(27)5-3-1-2-4-10-24-16(28)18(29,30)19(21,22)23/h6-9,11,29-30H,1-5,10H2,(H,24,28)(H,25,26,27)

Standard InChI Key:  XFFMCHUCKPYGQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280060

   ---

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: 524.36

Molecular Weight (Monoisotopic): 523.0388

AlogP: 3.82

#Rotatable Bonds: 10

Polar Surface Area: 111.55

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.49

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -1.12

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