N-(2,5-dimethoxyphenyl)-7-(3,3,3-trifluoro-2,2-dihydroxypropanamido)heptanamide

ID: ALA5284307

Chembl Id: CHEMBL5284307

Max Phase: Preclinical

Molecular Formula: C18H25F3N2O6

Molecular Weight: 422.40

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)c1

Standard InChI:  InChI=1S/C18H25F3N2O6/c1-28-12-8-9-14(29-2)13(11-12)23-15(24)7-5-3-4-6-10-22-16(25)17(26,27)18(19,20)21/h8-9,11,26-27H,3-7,10H2,1-2H3,(H,22,25)(H,23,24)

Standard InChI Key:  GGWIWBOMIDQQKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284307

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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: 422.40

Molecular Weight (Monoisotopic): 422.1665

AlogP: 1.95

#Rotatable Bonds: 11

Polar Surface Area: 117.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.50

CX Basic pKa:

CX LogP: 1.96

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: -0.74

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