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

ID: ALA5266902

Chembl Id: CHEMBL5266902

Max Phase: Preclinical

Molecular Formula: C17H23F3N2O5

Molecular Weight: 392.37

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H23F3N2O5/c1-27-13-9-7-12(8-10-13)22-14(23)6-4-2-3-5-11-21-15(24)16(25,26)17(18,19)20/h7-10,25-26H,2-6,11H2,1H3,(H,21,24)(H,22,23)

Standard InChI Key:  QYAUSNMYLJZYSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266902

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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: 392.37

Molecular Weight (Monoisotopic): 392.1559

AlogP: 1.94

#Rotatable Bonds: 10

Polar Surface Area: 107.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.50

CX Basic pKa:

CX LogP: 2.12

CX LogD: 1.14

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -0.79

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