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

ID: ALA5267343

Chembl Id: CHEMBL5267343

Max Phase: Preclinical

Molecular Formula: C17H20F3N3O4S

Molecular Weight: 419.43

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C17H20F3N3O4S/c18-17(19,20)16(26,27)14(25)21-10-6-2-1-3-9-13(24)23-15-22-11-7-4-5-8-12(11)28-15/h4-5,7-8,26-27H,1-3,6,9-10H2,(H,21,25)(H,22,23,24)

Standard InChI Key:  VCBKMQANWHYGLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267343

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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: 419.43

Molecular Weight (Monoisotopic): 419.1127

AlogP: 2.54

#Rotatable Bonds: 9

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: 3.10

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -1.49

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