N-(5-phenylthiazol-2-yl)-7-(3,3,3-trifluoro-2,2-dihydroxypropanamido)heptanamide

ID: ALA5272159

Chembl Id: CHEMBL5272159

Max Phase: Preclinical

Molecular Formula: C19H22F3N3O4S

Molecular Weight: 445.46

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ncc(-c2ccccc2)s1

Standard InChI:  InChI=1S/C19H22F3N3O4S/c20-19(21,22)18(28,29)16(27)23-11-7-2-1-6-10-15(26)25-17-24-12-14(30-17)13-8-4-3-5-9-13/h3-5,8-9,12,28-29H,1-2,6-7,10-11H2,(H,23,27)(H,24,25,26)

Standard InChI Key:  HMBQXLWLFWBPTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272159

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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: 445.46

Molecular Weight (Monoisotopic): 445.1283

AlogP: 3.06

#Rotatable Bonds: 10

Polar Surface Area: 111.55

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.49

CX Basic pKa:

CX LogP: 3.26

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -1.08

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