N-([1,1'-biphenyl]-4-yl)-7-(3,3,3-trifluoro-2,2-dihydroxypropanamido)heptanamide

ID: ALA5280772

Chembl Id: CHEMBL5280772

Max Phase: Preclinical

Molecular Formula: C22H25F3N2O4

Molecular Weight: 438.45

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H25F3N2O4/c23-22(24,25)21(30,31)20(29)26-15-7-2-1-6-10-19(28)27-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14,30-31H,1-2,6-7,10,15H2,(H,26,29)(H,27,28)

Standard InChI Key:  ALWAFPQKUFSFNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280772

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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: 438.45

Molecular Weight (Monoisotopic): 438.1766

AlogP: 3.60

#Rotatable Bonds: 10

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: 3.92

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.75

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