N-hydroxy-1-(1-(2-(naphthalen-2-yl)acetyl)piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

ID: ALA5281688

Chembl Id: CHEMBL5281688

Max Phase: Preclinical

Molecular Formula: C20H21N5O3

Molecular Weight: 379.42

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cn(C2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)nn1

Standard InChI:  InChI=1S/C20H21N5O3/c26-19(12-14-5-6-15-3-1-2-4-16(15)11-14)24-9-7-17(8-10-24)25-13-18(21-23-25)20(27)22-28/h1-6,11,13,17,28H,7-10,12H2,(H,22,27)

Standard InChI Key:  VDICYJQVOFOYHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281688

   ---

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: 379.42

Molecular Weight (Monoisotopic): 379.1644

AlogP: 1.96

#Rotatable Bonds: 4

Polar Surface Area: 100.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.04

CX Basic pKa:

CX LogP: 1.33

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.46

References

1. Liu W, Liang Y, Si X..  (2020)  Hydroxamic acid hybrids as the potential anticancer agents: An Overview.,  205  [PMID:32791404] [10.1016/j.ejmech.2020.112679]

Source

Source(1):

• Scientific Literature