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

ID: ALA5270636

Chembl Id: CHEMBL5270636

Max Phase: Preclinical

Molecular Formula: C16H20BrF3N2O4

Molecular Weight: 441.24

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ccc(Br)cc1

Standard InChI:  InChI=1S/C16H20BrF3N2O4/c17-11-6-8-12(9-7-11)22-13(23)5-3-1-2-4-10-21-14(24)15(25,26)16(18,19)20/h6-9,25-26H,1-5,10H2,(H,21,24)(H,22,23)

Standard InChI Key:  LGDVXYJRPBFZAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270636

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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: 441.24

Molecular Weight (Monoisotopic): 440.0559

AlogP: 2.70

#Rotatable Bonds: 9

Polar Surface Area: 98.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.50

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: -0.92

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