N-(5-methoxybenzo[d]thiazol-2-yl)-7-(3,3,3-trifluoro-2,2-dihydroxypropanamido)heptanamide

ID: ALA5281058

Chembl Id: CHEMBL5281058

Max Phase: Preclinical

Molecular Formula: C18H22F3N3O5S

Molecular Weight: 449.45

Names and Identifiers

Canonical SMILES:  COc1ccc2sc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)nc2c1

Standard InChI:  InChI=1S/C18H22F3N3O5S/c1-29-11-7-8-13-12(10-11)23-16(30-13)24-14(25)6-4-2-3-5-9-22-15(26)17(27,28)18(19,20)21/h7-8,10,27-28H,2-6,9H2,1H3,(H,22,26)(H,23,24,25)

Standard InChI Key:  DBJGGOAPOFCPMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281058

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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: 449.45

Molecular Weight (Monoisotopic): 449.1232

AlogP: 2.55

#Rotatable Bonds: 10

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: 2.94

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -1.38

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