1-(1-([1,1'-biphenyl]-4-carbonyl)piperidin-4-yl)-N-hydroxy-1H-1,2,3-triazole-4-carboxamide

ID: ALA5287361

Chembl Id: CHEMBL5287361

Max Phase: Preclinical

Molecular Formula: C21H21N5O3

Molecular Weight: 391.43

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cn(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nn1

Standard InChI:  InChI=1S/C21H21N5O3/c27-20(23-29)19-14-26(24-22-19)18-10-12-25(13-11-18)21(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,14,18,29H,10-13H2,(H,23,27)

Standard InChI Key:  DOOGUAFDPRKTDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287361

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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: 391.43

Molecular Weight (Monoisotopic): 391.1644

AlogP: 2.54

#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: 2.01

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.54

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